HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=88",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=86",
"results": [
{
"id": "mp-775260",
"created_at": "2022-09-04T14:39:47.367686Z",
"structure_string": "Li6 Co1 Cu3 P4 O16\n1.0\n5.077745 -0.041211 0.005988\n0.007420 -0.001182 6.260200\n-0.254073 -10.449138 0.001649\nLi Co Cu P O\n6 1 3 4 16\ndirect\n0.103296 0.488968 0.114640 Li\n0.103082 0.011053 0.114826 Li\n0.380210 0.494005 0.632898 Li\n0.379719 0.005950 0.632441 Li\n0.642136 0.996499 0.358141 Li\n0.642040 0.503859 0.358272 Li\n0.921462 0.243027 0.723808 Co\n0.144421 0.750125 0.341138 Cu\n0.338285 0.751082 0.835776 Cu\n0.647408 0.250127 0.138878 Cu\n0.130589 0.250022 0.411408 P\n0.385419 0.251344 0.888395 P\n0.598303 0.750136 0.102606 P\n0.871777 0.749540 0.598627 P\n0.209634 0.250126 0.556227 O\n0.176060 0.750615 0.617504 O\n0.255104 0.051696 0.343521 O\n0.254808 0.448083 0.343535 O\n0.256892 0.059384 0.812519 O\n0.256968 0.445248 0.815438 O\n0.299135 0.750009 0.134436 O\n0.285368 0.248846 0.029456 O\n0.642380 0.750515 0.959599 O\n0.686522 0.250051 0.884751 O\n0.734683 0.550773 0.169507 O\n0.734414 0.948952 0.169555 O\n0.750894 0.956236 0.656815 O\n0.753824 0.542905 0.656266 O\n0.829573 0.250046 0.395008 O\n0.800859 0.750777 0.450548 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Li",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-O-P",
"density": 3.3543888955034826,
"density_atomic": 0.09030184418220417,
"volume": 332.21912876406253,
"volume_molar": 6.668901188605831,
"formula_full": "Li6 Co1 Cu3 P4 O16",
"formula_reduced": "Li6CoCu3(PO4)4",
"formula_anonymous": "AB3C4D6E16",
"energy": -199.62498086,
"energy_per_atom": -6.654166028666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.99498086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9923539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.495000Z",
"spacegroup": 1
},
{
"id": "mp-744380",
"created_at": "2022-09-04T14:39:47.500569Z",
"structure_string": "Ca18 La2 Ti8 Mn12 O60\n1.0\n5.395427 0.004906 -0.001200\n0.004910 5.441788 -0.002773\n0.006566 -0.016785 38.356439\nCa La Ti Mn O\n18 2 8 12 60\ndirect\n0.013091 0.965689 0.150273 Ca\n0.013181 0.967323 0.349608 Ca\n0.012335 0.965887 0.550028 Ca\n0.013372 0.965953 0.749827 Ca\n0.492620 0.459705 0.348645 Ca\n0.491769 0.459045 0.150110 Ca\n0.491321 0.460290 0.551340 Ca\n0.492559 0.459886 0.750019 Ca\n0.491671 0.464023 0.948425 Ca\n0.506963 0.538295 0.050602 Ca\n0.507839 0.541032 0.249516 Ca\n0.507441 0.540060 0.650313 Ca\n0.509886 0.536835 0.849777 Ca\n0.987688 0.033768 0.051206 Ca\n0.986460 0.034611 0.249768 Ca\n0.986124 0.034547 0.649989 Ca\n0.989840 0.033610 0.451704 Ca\n0.987996 0.037217 0.848808 Ca\n0.005661 0.974966 0.948399 La\n0.503585 0.527195 0.451578 La\n0.999855 0.499056 0.001073 Ti\n0.998963 0.499919 0.100589 Ti\n0.999831 0.499887 0.199912 Ti\n0.000526 0.501331 0.299190 Ti\n0.999360 0.499284 0.398682 Ti\n0.001330 0.500327 0.600385 Ti\n0.999944 0.499887 0.700027 Ti\n0.999122 0.501961 0.799710 Ti\n0.999514 0.500541 0.501680 Mn\n0.001683 0.499548 0.898469 Mn\n0.499958 0.999278 0.100246 Mn\n0.498705 0.999673 0.000809 Mn\n0.498856 0.000372 0.299687 Mn\n0.500267 0.000120 0.199936 Mn\n0.502327 0.999257 0.399292 Mn\n0.500383 0.000168 0.501815 Mn\n0.499349 0.000202 0.600585 Mn\n0.501274 0.000108 0.898096 Mn\n0.500159 0.000040 0.700061 Mn\n0.499607 0.999664 0.799540 Mn\n0.072242 0.485585 0.049727 O\n0.073567 0.484483 0.249936 O\n0.059386 0.487672 0.450828 O\n0.071891 0.484560 0.649918 O\n0.074349 0.485891 0.850176 O\n0.219362 0.217174 0.191698 O\n0.225251 0.221525 0.392310 O\n0.217930 0.215320 0.591947 O\n0.218126 0.215881 0.108057 O\n0.219066 0.215878 0.791970 O\n0.218038 0.217109 0.308358 O\n0.224042 0.219510 0.992566 O\n0.220906 0.220414 0.508372 O\n0.220163 0.216728 0.708322 O\n0.223638 0.222967 0.906958 O\n0.284291 0.718192 0.108006 O\n0.284786 0.718721 0.191869 O\n0.283177 0.719970 0.308053 O\n0.287570 0.718542 0.392584 O\n0.283821 0.720245 0.592347 O\n0.287668 0.714330 0.508163 O\n0.281999 0.721291 0.991717 O\n0.285510 0.719495 0.708201 O\n0.284895 0.719154 0.791767 O\n0.280884 0.720056 0.908017 O\n0.417918 0.979796 0.050241 O\n0.416415 0.981642 0.249873 O\n0.414531 0.980594 0.650364 O\n0.424493 0.993838 0.450116 O\n0.417622 0.978893 0.848928 O\n0.582690 0.017265 0.349745 O\n0.583026 0.018652 0.150084 O\n0.582475 0.017752 0.551088 O\n0.585176 0.019837 0.749798 O\n0.563928 0.014264 0.949786 O\n0.720166 0.276676 0.007637 O\n0.715001 0.280486 0.091835 O\n0.715703 0.281004 0.207979 O\n0.713368 0.282210 0.291995 O\n0.720854 0.276471 0.407283 O\n0.712240 0.281332 0.608120 O\n0.723116 0.277487 0.493040 O\n0.714851 0.280268 0.692015 O\n0.714306 0.280288 0.807922 O\n0.721269 0.279660 0.891594 O\n0.779952 0.781927 0.091755 O\n0.781686 0.783801 0.007460 O\n0.781046 0.783191 0.208161 O\n0.779866 0.783637 0.291700 O\n0.780654 0.780026 0.491966 O\n0.780329 0.783755 0.691853 O\n0.779282 0.782179 0.408683 O\n0.778360 0.783259 0.608276 O\n0.779964 0.783253 0.807953 O\n0.787690 0.785198 0.891708 O\n0.926031 0.515328 0.149974 O\n0.926874 0.517469 0.350391 O\n0.926568 0.517286 0.549704 O\n0.927475 0.514914 0.750228 O\n0.930098 0.505112 0.949152 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O-Ti",
"density": 4.425512434621516,
"density_atomic": 0.08879626864992768,
"volume": 1126.1734476055763,
"volume_molar": 6.781975021655265,
"formula_full": "Ca18 La2 Ti8 Mn12 O60",
"formula_reduced": "Ca9LaTi4Mn6O30",
"formula_anonymous": "AB4C6D9E30",
"energy": -814.12195098,
"energy_per_atom": -8.141219509799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -752.88595098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.003046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.978000Z",
"spacegroup": 1
},
{
"id": "mp-1220728",
"created_at": "2022-09-04T14:39:47.815855Z",
"structure_string": "Na1 Li1 As2 S4\n1.0\n-5.537690 0.000000 0.000000\n-0.014609 -5.675383 0.000000\n2.430916 2.617251 5.703723\nNa Li As S\n1 1 2 4\ndirect\n0.476657 0.217245 0.955255 Na\n0.976950 0.739679 0.958631 Li\n0.153502 0.480536 0.388827 As\n0.651154 0.904435 0.385105 As\n0.505947 0.738098 0.001017 S\n0.997769 0.268256 0.005365 S\n0.252751 0.909096 0.442703 S\n0.775071 0.551815 0.481416 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Na",
"Li",
"As",
"S"
],
"chemical_system": "As-Li-Na-S",
"density": 2.853418472226703,
"density_atomic": 0.0446280330264533,
"volume": 179.25952495504325,
"volume_molar": 13.494076148125039,
"formula_full": "Na1 Li1 As2 S4",
"formula_reduced": "NaLi(AsS2)2",
"formula_anonymous": "ABC2D4",
"energy": -35.85951337,
"energy_per_atom": -4.48243917125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.84751337,
"band_gap": 1.5983999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.201000Z",
"spacegroup": 1
},
{
"id": "mp-1044623",
"created_at": "2022-09-04T14:39:47.574717Z",
"structure_string": "Mg6 Sb12 O24\n1.0\n6.049220 0.000000 0.000000\n-2.167893 -5.659450 0.000000\n-1.498727 0.462978 -20.416175\nMg Sb O\n6 12 24\ndirect\n0.877370 0.147111 0.941038 Mg\n0.527570 0.451613 0.590896 Mg\n0.506292 0.530750 0.018298 Mg\n0.242777 0.813777 0.312069 Mg\n0.785538 0.183618 0.715462 Mg\n0.413673 0.441482 0.356147 Mg\n0.796709 0.614529 0.829100 Sb\n0.299036 0.706289 0.903924 Sb\n0.446467 0.907207 0.459354 Sb\n0.329562 0.152717 0.815972 Sb\n0.122502 0.804492 0.685152 Sb\n0.900619 0.074692 0.568990 Sb\n0.256417 0.214848 0.208373 Sb\n0.958343 0.487619 0.460922 Sb\n0.601695 0.802394 0.175286 Sb\n0.876756 0.207756 0.323152 Sb\n0.830388 0.318289 0.099296 Sb\n0.147836 0.904776 0.061742 Sb\n0.722422 0.288118 0.866592 O\n0.456342 0.494222 0.791648 O\n0.631051 0.794901 0.937921 O\n0.216424 0.408638 0.951430 O\n0.461842 0.018172 0.746856 O\n0.363376 0.611768 0.511003 O\n0.921834 0.529176 0.745809 O\n0.218020 0.914898 0.969292 O\n0.223825 0.190648 0.610511 O\n0.106451 0.797380 0.417359 O\n0.025173 0.027807 0.740525 O\n0.793642 0.772769 0.620203 O\n0.102895 0.305789 0.406592 O\n0.221334 0.130098 0.303596 O\n0.511274 0.790049 0.374915 O\n0.741954 0.248942 0.618541 O\n0.903884 0.104175 0.038870 O\n0.088432 0.489245 0.279991 O\n0.705593 0.375610 0.381607 O\n0.396336 0.942970 0.219987 O\n0.857165 0.572030 0.035596 O\n0.535043 0.512176 0.231655 O\n0.482165 0.237094 0.079231 O\n0.393974 0.679366 0.095098 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 4.7299693154357625,
"density_atomic": 0.060089875471155546,
"volume": 698.9530211318364,
"volume_molar": 10.021889233055175,
"formula_full": "Mg6 Sb12 O24",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -261.89772429000004,
"energy_per_atom": -6.235660102142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.40972429,
"band_gap": 1.9365,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.065000Z",
"spacegroup": 1
},
{
"id": "mp-1176969",
"created_at": "2022-09-04T14:39:47.586631Z",
"structure_string": "Li6 Mn3 Fe1 P6 O24\n1.0\n8.565864 0.000000 0.000000\n4.195596 7.533939 0.000000\n4.086225 2.401792 7.229795\nLi Mn Fe P O\n6 3 1 6 24\ndirect\n0.001916 0.962481 0.005402 Li\n0.843323 0.239215 0.645454 Li\n0.492040 0.514060 0.522869 Li\n0.155035 0.742764 0.342720 Li\n0.743824 0.342398 0.144609 Li\n0.334577 0.165448 0.751668 Li\n0.849071 0.856624 0.863902 Mn\n0.641115 0.645816 0.643243 Mn\n0.357735 0.350025 0.351153 Mn\n0.146484 0.146229 0.151083 Fe\n0.252018 0.952896 0.550877 P\n0.954149 0.547926 0.256015 P\n0.547768 0.243837 0.948327 P\n0.453911 0.748385 0.038644 P\n0.033451 0.464422 0.754835 P\n0.752581 0.051617 0.455202 P\n0.715657 0.879778 0.497020 O\n0.483028 0.700847 0.875741 O\n0.082993 0.950348 0.732197 O\n0.870575 0.479573 0.710674 O\n0.416267 0.762288 0.565230 O\n0.197035 0.987188 0.388053 O\n0.932434 0.735819 0.103206 O\n0.773064 0.543350 0.428546 O\n0.570614 0.389638 0.754368 O\n0.614812 0.798670 0.010298 O\n0.256671 0.908327 0.069173 O\n0.991887 0.636909 0.796337 O\n0.993697 0.386540 0.196661 O\n0.743619 0.078676 0.931776 O\n0.387063 0.181944 0.990771 O\n0.434609 0.585266 0.228327 O\n0.225431 0.442998 0.598048 O\n0.059874 0.277013 0.917147 O\n0.798096 0.046765 0.608657 O\n0.581573 0.242293 0.426978 O\n0.118263 0.514079 0.313639 O\n0.909544 0.078055 0.262324 O\n0.526068 0.306001 0.098065 O\n0.309127 0.113490 0.519765 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 2.96157506886693,
"density_atomic": 0.08573156148014513,
"volume": 466.57262867262415,
"volume_molar": 7.024415111574387,
"formula_full": "Li6 Mn3 Fe1 P6 O24",
"formula_reduced": "Li6Mn3Fe(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -298.69348195,
"energy_per_atom": -7.467337048749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.94548195,
"band_gap": 0.8845999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.025395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.490000Z",
"spacegroup": 1
},
{
"id": "mp-1272753",
"created_at": "2022-09-04T14:39:47.591804Z",
"structure_string": "La4 Co4 O12\n1.0\n-1.537544 -4.547885 2.801426\n4.781667 -0.009233 8.095062\n-4.782522 0.029009 2.811539\nLa Co O\n4 4 12\ndirect\n0.252282 0.875562 0.118646 La\n0.248766 0.373046 0.632447 La\n0.752470 0.625395 0.372554 La\n0.748916 0.127194 0.873665 La\n0.504866 0.999523 0.495239 Co\n0.001107 0.750556 0.745544 Co\n0.495019 0.503331 0.004466 Co\n0.000304 0.248469 0.254877 Co\n0.319236 0.618735 0.365278 O\n0.328910 0.119480 0.853428 O\n0.678355 0.881671 0.134869 O\n0.673852 0.374064 0.651636 O\n0.743567 0.629320 0.809838 O\n0.749317 0.126796 0.305452 O\n0.263670 0.875191 0.677070 O\n0.243795 0.368036 0.195850 O\n0.183587 0.123062 0.443413 O\n0.176545 0.627170 0.944862 O\n0.822592 0.374445 0.069645 O\n0.812843 0.878956 0.551213 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O",
"density": 6.8644044620695785,
"density_atomic": 0.08407691401051823,
"volume": 237.87742729827062,
"volume_molar": 7.162656754084261,
"formula_full": "La4 Co4 O12",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
"energy": -159.04315373,
"energy_per_atom": -7.9521576865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.24715373,
"band_gap": 0.6738999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0067708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.964000Z",
"spacegroup": 1
},
{
"id": "mp-1177736",
"created_at": "2022-09-04T14:39:47.610387Z",
"structure_string": "Li9 Cu6 Ni15 O36\n1.0\n5.023599 -0.049630 0.008109\n2.307700 4.473485 0.013345\n-1.963288 3.405585 28.431055\nLi Cu Ni O\n9 6 15 36\ndirect\n0.651452 0.153352 0.997906 Li\n0.154055 0.651346 0.168439 Li\n0.648547 0.156355 0.665401 Li\n0.652166 0.154354 0.331085 Li\n0.834462 0.351977 0.833073 Li\n0.836360 0.350294 0.500200 Li\n0.935176 0.909289 0.915332 Li\n0.934241 0.907950 0.582589 Li\n0.922835 0.925401 0.249649 Li\n0.263494 0.257333 0.916543 Cu\n0.261266 0.256031 0.583435 Cu\n0.250795 0.251058 0.250041 Cu\n0.740286 0.742000 0.749906 Cu\n0.743743 0.742656 0.416333 Cu\n0.736645 0.741052 0.083317 Cu\n0.083314 0.070952 0.750293 Ni\n0.085243 0.072736 0.416551 Ni\n0.079902 0.084561 0.083265 Ni\n0.404563 0.417666 0.750172 Ni\n0.405375 0.420625 0.416719 Ni\n0.589248 0.593806 0.916737 Ni\n0.407901 0.413393 0.082903 Ni\n0.587761 0.591175 0.583801 Ni\n0.503497 0.994997 0.834319 Ni\n0.590000 0.591597 0.250000 Ni\n0.505133 0.998813 0.500651 Ni\n0.997123 0.514778 0.998532 Ni\n0.508675 0.999399 0.167804 Ni\n0.995485 0.513580 0.665946 Ni\n0.997090 0.509821 0.332091 Ni\n0.175393 0.310442 0.794667 O\n0.008517 0.781437 0.712320 O\n0.323877 0.193952 0.706458 O\n0.165355 0.318992 0.460819 O\n0.315562 0.516742 0.953345 O\n0.013620 0.778795 0.378729 O\n0.328278 0.193556 0.372940 O\n0.188065 0.329840 0.128669 O\n0.316227 0.514603 0.620455 O\n0.547549 0.291645 0.881876 O\n0.258453 0.959036 0.881882 O\n0.013145 0.773558 0.046114 O\n0.325773 0.193243 0.037776 O\n0.310019 0.510308 0.286355 O\n0.547770 0.284671 0.548177 O\n0.255038 0.957719 0.549028 O\n0.754098 0.029516 0.786911 O\n0.467672 0.700174 0.785871 O\n0.511033 0.313225 0.213708 O\n0.264516 0.940503 0.215176 O\n0.758946 0.030294 0.453477 O\n0.468490 0.706997 0.452598 O\n0.723827 0.448118 0.715514 O\n0.674966 0.824106 0.958704 O\n0.946836 0.272177 0.951210 O\n0.767258 0.017671 0.120101 O\n0.443025 0.728417 0.118118 O\n0.815944 0.662708 0.873267 O\n0.725131 0.449891 0.381656 O\n0.670737 0.823407 0.625685 O\n0.946162 0.270255 0.618519 O\n0.819024 0.654512 0.541141 O\n0.724704 0.449214 0.048587 O\n0.671431 0.821869 0.292498 O\n0.937915 0.263909 0.284847 O\n0.820258 0.675710 0.207320 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Li-Ni-O",
"density": 4.913961573938231,
"density_atomic": 0.10278850730242223,
"volume": 642.0951304002904,
"volume_molar": 5.85876857057743,
"formula_full": "Li9 Cu6 Ni15 O36",
"formula_reduced": "Li3Cu2Ni5O12",
"formula_anonymous": "A2B3C5D12",
"energy": -386.00872513,
"energy_per_atom": -5.848617047424242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.16172513,
"band_gap": 0.0910999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9988081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.873000Z",
"spacegroup": 1
},
{
"id": "mp-764524",
"created_at": "2022-09-04T14:39:47.808693Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.233456 0.000000 0.000000\n-0.093405 -9.166663 0.000000\n2.606457 4.404085 10.109838\nLi Fe B O\n3 8 8 24\ndirect\n0.290264 0.275781 0.914134 Li\n0.485651 0.504460 0.655272 Li\n0.976352 0.000179 0.649527 Li\n0.021531 0.349102 0.370391 Fe\n0.258203 0.931027 0.882352 Fe\n0.465024 0.156070 0.623735 Fe\n0.243721 0.566527 0.139754 Fe\n0.771074 0.442790 0.886324 Fe\n0.520070 0.853813 0.374328 Fe\n0.975354 0.649138 0.627258 Fe\n0.737191 0.064197 0.124765 Fe\n0.031769 0.693164 0.387673 B\n0.256105 0.590763 0.865092 B\n0.477675 0.813442 0.625786 B\n0.238045 0.899624 0.133459 B\n0.527508 0.187398 0.377054 B\n0.768879 0.114084 0.877868 B\n0.970289 0.319418 0.631724 B\n0.727774 0.387052 0.120770 B\n0.018320 0.096506 0.857496 O\n0.110730 0.695322 0.820223 O\n0.144777 0.496512 0.914335 O\n0.098227 0.192221 0.636550 O\n0.071673 0.424174 0.584255 O\n0.230387 0.830378 0.659190 O\n0.266381 0.680186 0.349350 O\n0.509876 0.574052 0.852582 O\n0.616946 0.226294 0.841615 O\n0.462800 0.074933 0.421771 O\n0.376077 0.310462 0.383575 O\n0.651664 0.026857 0.929958 O\n0.369444 0.986641 0.084705 O\n0.615968 0.686037 0.630524 O\n0.579247 0.926013 0.590992 O\n0.381561 0.795212 0.180312 O\n0.464643 0.380095 0.103295 O\n0.738543 0.353859 0.674233 O\n0.759682 0.175263 0.332471 O\n0.960328 0.575800 0.430181 O\n0.874720 0.811705 0.389827 O\n0.858912 0.484010 0.078564 O\n0.884091 0.290980 0.175683 O\n0.979495 0.916801 0.132444 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.211693566528414,
"density_atomic": 0.08865932417287954,
"volume": 485.0025691167347,
"volume_molar": 6.792450558564199,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.30398137,
"energy_per_atom": -7.96055770627907,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.76798137,
"band_gap": 1.3969999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.0028837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.993000Z",
"spacegroup": 1
},
{
"id": "mp-756092",
"created_at": "2022-09-04T14:39:47.639743Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.950048 0.000000 0.000000\n1.842860 7.469426 0.000000\n0.269978 0.036554 8.363901\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.115138 0.321228 0.355277 Li\n0.397112 0.152132 0.877344 Li\n0.584819 0.843524 0.117223 Li\n0.886347 0.680542 0.647694 Li\n0.000382 0.502509 0.997647 Cr\n0.498066 0.998392 0.500621 Cr\n0.104200 0.743605 0.323974 P\n0.375070 0.763318 0.847209 P\n0.624607 0.242899 0.154461 P\n0.890661 0.255862 0.675944 P\n0.955801 0.020926 0.014324 H\n0.451962 0.529476 0.398829 H\n0.546922 0.479262 0.615288 H\n0.117406 0.174285 0.551811 O\n0.976353 0.690529 0.171077 O\n0.156009 0.647612 0.827449 O\n0.249104 0.552238 0.411383 O\n0.383785 0.341812 0.050170 O\n0.516376 0.193922 0.317564 O\n0.253014 0.938508 0.939857 O\n0.326255 0.845239 0.294743 O\n0.670457 0.153206 0.706239 O\n0.754429 0.059201 0.062192 O\n0.482891 0.801556 0.678848 O\n0.620899 0.653535 0.946392 O\n0.746205 0.445818 0.586232 O\n0.849046 0.350917 0.171985 O\n0.015814 0.310082 0.829429 O\n0.879753 0.825962 0.448696 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.76355813116852,
"density_atomic": 0.09377616646948411,
"volume": 309.24701970448905,
"volume_molar": 6.421824421623886,
"formula_full": "Li4 Cr2 P4 H3 O16",
"formula_reduced": "Li4Cr2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
"energy": -208.40265772,
"energy_per_atom": -7.186298542068966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.41265772,
"band_gap": 0.9188,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0001554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.751000Z",
"spacegroup": 1
},
{
"id": "mp-1216289",
"created_at": "2022-09-04T14:39:47.692189Z",
"structure_string": "Zn8 P6 O26\n1.0\n5.097262 0.000000 0.000000\n-2.123625 9.355433 0.000000\n-2.400368 -3.428554 12.736915\nZn P O\n8 6 26\ndirect\n0.116381 0.690730 0.154013 Zn\n0.878031 0.306934 0.849729 Zn\n0.951919 0.158852 0.276843 Zn\n0.045339 0.845385 0.719227 Zn\n0.544299 0.470766 0.203941 Zn\n0.444829 0.525495 0.795133 Zn\n0.856347 0.661655 0.462860 Zn\n0.138159 0.336477 0.536518 Zn\n0.575713 0.326259 0.394763 P\n0.420823 0.673536 0.606591 P\n0.951922 0.327822 0.093379 P\n0.044918 0.675574 0.907875 P\n0.747128 0.821799 0.285661 P\n0.249710 0.180719 0.716604 P\n0.835184 0.828820 0.403650 O\n0.157096 0.172274 0.598710 O\n0.043647 0.744734 0.022158 O\n0.954857 0.256900 0.979451 O\n0.618860 0.202328 0.312827 O\n0.378842 0.796424 0.690267 O\n0.927491 0.951406 0.258172 O\n0.072419 0.051953 0.746055 O\n0.792048 0.675780 0.218189 O\n0.204199 0.326305 0.785042 O\n0.731274 0.715710 0.597567 O\n0.265738 0.284616 0.403884 O\n0.174467 0.486449 0.134116 O\n0.827323 0.519105 0.861920 O\n0.502599 0.998659 0.498335 O\n0.230234 0.637163 0.497070 O\n0.767483 0.365524 0.504603 O\n0.665289 0.348435 0.099299 O\n0.332900 0.662878 0.896515 O\n0.438219 0.815890 0.259167 O\n0.560148 0.189060 0.741232 O\n0.623285 0.473873 0.355118 O\n0.373375 0.525399 0.645077 O\n0.059054 0.234533 0.163178 O\n0.939596 0.776982 0.840569 O\n0.790858 0.909801 0.949792 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Zn",
"density": 3.075917797470164,
"density_atomic": 0.06585593058014408,
"volume": 607.3864517231531,
"volume_molar": 9.144416769984431,
"formula_full": "Zn8 P6 O26",
"formula_reduced": "Zn4P3O13",
"formula_anonymous": "A3B4C13",
"energy": -254.0576639,
"energy_per_atom": -6.3514415975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.1956639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.674000Z",
"spacegroup": 1
},
{
"id": "mp-775823",
"created_at": "2022-09-04T14:39:47.720607Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.858973 0.000000 0.000000\n-2.947747 8.377446 0.000000\n-2.972638 -4.171602 7.256644\nZr N O\n16 16 8\ndirect\n0.965518 0.706780 0.747601 Zr\n0.996918 0.496705 0.998948 Zr\n0.718145 0.248010 0.467246 Zr\n0.778588 0.748618 0.028820 Zr\n0.737254 0.955114 0.703392 Zr\n0.759365 0.464216 0.212355 Zr\n0.498234 0.507078 0.511793 Zr\n0.536015 0.786308 0.252315 Zr\n0.464825 0.214247 0.742337 Zr\n0.503761 0.992046 0.990979 Zr\n0.250231 0.036386 0.295188 Zr\n0.249640 0.537931 0.788738 Zr\n0.218418 0.258342 0.961648 Zr\n0.285534 0.750060 0.536918 Zr\n0.007465 0.011918 0.499355 Zr\n0.034283 0.290041 0.258454 Zr\n0.960943 0.457658 0.728081 N\n0.769711 0.042567 0.506765 N\n0.731642 0.736485 0.772374 N\n0.769895 0.230206 0.239793 N\n0.727148 0.468970 0.958276 N\n0.489200 0.723820 0.454469 N\n0.227413 0.779004 0.765506 N\n0.270966 0.530888 0.047196 N\n0.509139 0.269380 0.537989 N\n0.224322 0.952048 0.484772 N\n0.536581 0.764909 0.994628 N\n0.552376 0.016323 0.778627 N\n0.260232 0.483799 0.533816 N\n0.237093 0.268762 0.728110 N\n0.032723 0.543626 0.269387 N\n0.989447 0.031188 0.258516 N\n0.761314 0.725670 0.278448 O\n0.741700 0.519007 0.464892 O\n0.272794 0.262565 0.223931 O\n0.959566 0.227763 0.965172 O\n0.462103 0.238049 0.014390 O\n0.446824 0.982288 0.222247 O\n0.052615 0.771979 0.035665 O\n0.010061 0.969242 0.740862 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.586004596047764,
"density_atomic": 0.07427269084766931,
"volume": 538.5559556747257,
"volume_molar": 8.108149430523799,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -403.07361868,
"energy_per_atom": -10.076840467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.80161868,
"band_gap": 1.6481,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.859000Z",
"spacegroup": 1
},
{
"id": "mp-677529",
"created_at": "2022-09-04T14:39:47.794994Z",
"structure_string": "Sr2 La18 Al1 Si11 O52\n1.0\n7.284565 0.000000 0.000000\n0.001431 9.765210 0.000000\n0.003170 0.006409 16.950311\nSr La Al Si O\n2 18 1 11 52\ndirect\n0.998816 0.500173 0.832939 Sr\n0.499007 0.499707 0.166883 Sr\n0.750918 0.761457 0.995095 La\n0.751593 0.616043 0.618804 La\n0.498613 0.499732 0.832804 La\n0.249224 0.375257 0.617050 La\n0.749170 0.261062 0.495793 La\n0.750767 0.127716 0.883944 La\n0.748557 0.111538 0.121108 La\n0.501174 0.998252 0.663951 La\n0.998615 0.997785 0.663825 La\n0.503983 0.997477 0.333575 La\n0.995935 0.997055 0.333749 La\n0.248396 0.889128 0.878729 La\n0.250690 0.872534 0.115701 La\n0.249337 0.736849 0.507269 La\n0.749349 0.628112 0.383697 La\n0.998408 0.500136 0.166696 La\n0.251570 0.389713 0.378256 La\n0.250828 0.238508 0.005106 La\n0.749623 0.886526 0.513620 Al\n0.251163 0.670525 0.700687 Si\n0.249308 0.615394 0.985526 Si\n0.748147 0.285865 0.685315 Si\n0.250796 0.213695 0.814379 Si\n0.247909 0.169822 0.200149 Si\n0.249814 0.114783 0.484467 Si\n0.747814 0.830543 0.800717 Si\n0.750644 0.785628 0.184626 Si\n0.248350 0.714480 0.314916 Si\n0.749155 0.384712 0.014455 Si\n0.751074 0.329831 0.300090 Si\n0.431785 0.701751 0.955038 O\n0.071212 0.706744 0.955834 O\n0.742581 0.678267 0.840553 O\n0.254922 0.675695 0.797605 O\n0.432223 0.580668 0.673095 O\n0.072543 0.582490 0.669480 O\n0.254588 0.467090 0.939339 O\n0.742740 0.421295 0.741752 O\n0.743840 0.400287 0.918224 O\n0.254536 0.357668 0.764164 O\n0.931576 0.284689 0.627746 O\n0.566709 0.282224 0.626621 O\n0.432310 0.216866 0.872992 O\n0.072101 0.210309 0.874161 O\n0.431765 0.200190 0.454305 O\n0.068348 0.200952 0.454427 O\n0.750994 0.175685 0.339677 O\n0.249617 0.173290 0.297652 O\n0.750042 0.140388 0.735403 O\n0.249529 0.096709 0.580893 O\n0.430572 0.081533 0.172455 O\n0.068070 0.078277 0.172645 O\n0.250533 0.078036 0.756762 O\n0.750142 0.041242 0.567316 O\n0.751903 0.999771 0.999142 O\n0.251959 0.000141 0.000766 O\n0.250058 0.967059 0.437385 O\n0.750578 0.924557 0.239579 O\n0.930796 0.918414 0.828063 O\n0.567584 0.921760 0.827777 O\n0.749223 0.899530 0.410327 O\n0.250171 0.859580 0.264452 O\n0.749626 0.828136 0.703319 O\n0.250908 0.825162 0.662123 O\n0.942562 0.795898 0.549716 O\n0.557432 0.794990 0.549659 O\n0.932737 0.781754 0.126500 O\n0.571343 0.788225 0.125364 O\n0.430835 0.717316 0.372452 O\n0.067849 0.719915 0.373601 O\n0.754411 0.643274 0.236146 O\n0.243935 0.599597 0.081737 O\n0.243200 0.578362 0.259017 O\n0.754521 0.532812 0.060701 O\n0.750930 0.499232 0.499982 O\n0.250944 0.497627 0.499174 O\n0.933078 0.418775 0.327661 O\n0.571157 0.417001 0.331024 O\n0.754896 0.324875 0.203163 O\n0.242569 0.321812 0.159910 O\n0.931744 0.298449 0.044946 O\n0.571033 0.293589 0.044250 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"La",
"Al",
"Si",
"O"
],
"chemical_system": "Al-La-O-Si-Sr",
"density": 5.293039231400975,
"density_atomic": 0.06966528290439268,
"volume": 1205.7655764533392,
"volume_molar": 8.64439288686256,
"formula_full": "Sr2 La18 Al1 Si11 O52",
"formula_reduced": "Sr2La18AlSi11O52",
"formula_anonymous": "AB2C11D18E52",
"energy": -725.9503128800001,
"energy_per_atom": -8.642265629523811,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.22631288,
"band_gap": 0.2240999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0041921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.306000Z",
"spacegroup": 1
}
]
}