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{
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{
"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",
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"updated_at": "2021-11-28T01:34:42.065000Z",
"spacegroup": 1
},
{
"id": "mp-775231",
"created_at": "2022-09-04T14:39:47.597961Z",
"structure_string": "Ni1 Sb3 P6 O24\n1.0\n7.802922 -4.324120 0.000000\n7.802922 4.324120 0.000000\n5.406638 0.000000 7.095905\nNi Sb P O\n1 3 6 24\ndirect\n0.143565 0.143565 0.143565 Ni\n0.856921 0.856921 0.856921 Sb\n0.643420 0.643420 0.643420 Sb\n0.355788 0.355788 0.355788 Sb\n0.248807 0.532812 0.963011 P\n0.963011 0.248807 0.532812 P\n0.532812 0.963011 0.248807 P\n0.458058 0.038226 0.754208 P\n0.038226 0.754208 0.458058 P\n0.754208 0.458058 0.038226 P\n0.722468 0.488323 0.866862 O\n0.488323 0.866862 0.722468 O\n0.076127 0.720453 0.940422 O\n0.866862 0.722468 0.488323 O\n0.424344 0.561360 0.781213 O\n0.223749 0.367577 0.987334 O\n0.940422 0.076127 0.720453 O\n0.781213 0.424344 0.561360 O\n0.561360 0.781213 0.424344 O\n0.635962 0.013552 0.771466 O\n0.281897 0.060304 0.922717 O\n0.013552 0.771466 0.635962 O\n0.987334 0.223749 0.367577 O\n0.720453 0.940422 0.076127 O\n0.367577 0.987334 0.223749 O\n0.443463 0.217995 0.573262 O\n0.217995 0.573262 0.443463 O\n0.060304 0.922717 0.281897 O\n0.771466 0.635962 0.013552 O\n0.573262 0.443463 0.217995 O\n0.132265 0.275407 0.516664 O\n0.922717 0.281897 0.060304 O\n0.516664 0.132265 0.275407 O\n0.275407 0.516664 0.132265 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.4463230548299824,
"density_atomic": 0.07100454119878506,
"volume": 478.8426124015539,
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"formula_full": "Ni1 Sb3 P6 O24",
"formula_reduced": "NiSb3(PO4)6",
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"energy": -246.03879786,
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"spacegroup": 146
},
{
"id": "mp-1196376",
"created_at": "2022-09-04T14:39:47.579589Z",
"structure_string": "Zn4 Cu8 P4 O32\n1.0\n8.850196 0.000000 0.000000\n0.000000 6.859225 0.000000\n0.000000 1.212497 10.220755\nZn Cu P O\n4 8 4 32\ndirect\n0.554229 0.934937 0.710311 Zn\n0.054229 0.065063 0.789689 Zn\n0.445771 0.065063 0.289689 Zn\n0.945771 0.934937 0.210311 Zn\n0.579237 0.501492 0.618218 Cu\n0.079237 0.498508 0.881782 Cu\n0.420763 0.498508 0.381782 Cu\n0.920763 0.501492 0.118218 Cu\n0.722739 0.518716 0.861847 Cu\n0.222739 0.481284 0.638153 Cu\n0.277261 0.481284 0.138153 Cu\n0.777261 0.518716 0.361847 Cu\n0.738590 0.911168 0.442332 P\n0.238590 0.088832 0.057668 P\n0.261410 0.088832 0.557668 P\n0.761410 0.911168 0.942332 P\n0.562472 0.638607 0.761521 O\n0.062472 0.361393 0.738479 O\n0.437528 0.361393 0.238479 O\n0.937528 0.638607 0.261521 O\n0.740622 0.398204 0.712980 O\n0.240622 0.601796 0.787020 O\n0.259378 0.601796 0.287020 O\n0.759378 0.398204 0.212980 O\n0.601541 0.400364 0.454889 O\n0.101541 0.599636 0.045111 O\n0.398459 0.599636 0.545111 O\n0.898459 0.400364 0.954889 O\n0.691642 0.006275 0.562187 O\n0.191642 0.993725 0.937813 O\n0.308358 0.993725 0.437813 O\n0.808358 0.006275 0.062187 O\n0.627476 0.027655 0.872186 O\n0.127476 0.972345 0.627814 O\n0.372524 0.972345 0.127814 O\n0.872524 0.027655 0.372186 O\n0.793206 0.693010 0.490289 O\n0.293206 0.306990 0.009711 O\n0.206794 0.306990 0.509711 O\n0.706794 0.693010 0.990289 O\n0.387574 0.111231 0.658904 O\n0.887574 0.888769 0.841096 O\n0.612426 0.888769 0.341096 O\n0.112426 0.111231 0.158904 O\n0.599697 0.299045 0.964054 O\n0.099697 0.700955 0.535946 O\n0.400303 0.700955 0.035946 O\n0.900303 0.299045 0.464054 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Cu-O-P-Zn",
"density": 3.7625855848033853,
"density_atomic": 0.07736246895908554,
"volume": 620.4558960674539,
"volume_molar": 7.784318211437787,
"formula_full": "Zn4 Cu8 P4 O32",
"formula_reduced": "ZnCu2PO8",
"formula_anonymous": "ABC2D8",
"energy": -276.73423751,
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{
"id": "mp-758260",
"created_at": "2022-09-04T14:39:47.586020Z",
"structure_string": "Li2 V4 C8 O24\n1.0\n5.877729 0.000000 0.000000\n0.000000 8.208882 0.000000\n0.000000 8.137738 9.165452\nLi V C O\n2 4 8 24\ndirect\n0.567304 0.528080 0.326762 Li\n0.432696 0.528080 0.826762 Li\n0.001243 0.540363 0.000943 V\n0.957631 0.955568 0.001983 V\n0.042369 0.955568 0.501983 V\n0.998757 0.540363 0.500943 V\n0.567572 0.540819 0.005599 C\n0.472844 0.055835 0.993194 C\n0.001890 0.026519 0.220475 C\n0.004562 0.462051 0.281957 C\n0.527156 0.055835 0.493194 C\n0.432428 0.540819 0.505599 C\n0.998110 0.026519 0.720475 C\n0.995438 0.462051 0.781957 C\n0.354473 0.571609 0.997113 O\n0.508718 0.222268 0.972900 O\n0.631114 0.923752 0.013575 O\n0.264183 0.990499 0.997239 O\n0.689220 0.438880 0.122110 O\n0.019000 0.620270 0.137690 O\n0.068478 0.217071 0.148200 O\n0.922379 0.942587 0.169053 O\n0.090225 0.276991 0.338635 O\n0.901842 0.503941 0.351847 O\n0.014768 0.888843 0.366873 O\n0.313052 0.617337 0.388482 O\n0.368886 0.923752 0.513575 O\n0.735817 0.990499 0.497239 O\n0.491282 0.222268 0.472900 O\n0.645527 0.571609 0.497113 O\n0.310780 0.438880 0.622110 O\n0.981000 0.620270 0.637690 O\n0.931522 0.217071 0.648200 O\n0.077621 0.942587 0.669053 O\n0.909775 0.276991 0.838635 O\n0.098158 0.503941 0.851847 O\n0.985232 0.888843 0.866873 O\n0.686948 0.617337 0.888482 O\n",
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"elements": [
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],
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"volume": 442.229244237856,
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"formula_full": "Li2 V4 C8 O24",
"formula_reduced": "LiV2(CO3)4",
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"energy": -307.99992828,
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{
"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",
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"formula_full": "Li6 Mn3 Fe1 P6 O24",
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{
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"structure_string": "Y1 Co2 Ge2\n1.0\n-1.982188 1.982188 5.073004\n1.982188 -1.982188 5.073004\n1.982188 1.982188 -5.073004\nY Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.628034 0.628034 0.000000 Ge\n0.371966 0.371966 0.000000 Ge\n",
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"formula_full": "Y1 Co2 Ge2",
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"updated_at": "2021-11-28T01:34:35.063000Z",
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{
"id": "mp-1225537",
"created_at": "2022-09-04T14:39:47.588653Z",
"structure_string": "Fe2 B6 Rh12\n1.0\n3.759542 6.499551 0.000000\n-3.759542 6.499551 0.000000\n0.000000 0.018637 4.760736\nFe B Rh\n2 6 12\ndirect\n0.908317 0.549975 0.044371 Fe\n0.549975 0.908317 0.044371 Fe\n0.815118 0.373346 0.770135 B\n0.816053 0.816053 0.766755 B\n0.373346 0.815118 0.770135 B\n0.187730 0.620088 0.276046 B\n0.189227 0.189227 0.278958 B\n0.620088 0.187730 0.276046 B\n0.875930 0.249722 0.363013 Rh\n0.871128 0.871128 0.350204 Rh\n0.249722 0.875930 0.363013 Rh\n0.122472 0.747320 0.869045 Rh\n0.128110 0.128110 0.872978 Rh\n0.747320 0.122472 0.869045 Rh\n0.667858 0.667858 0.537208 Rh\n0.332616 0.332616 0.047973 Rh\n0.456722 0.456722 0.525299 Rh\n0.078336 0.459172 0.539526 Rh\n0.459172 0.078336 0.539526 Rh\n0.551346 0.551346 0.020919 Rh\n",
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{
"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",
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"formula_full": "La4 Co4 O12",
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{
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{
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{
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],
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"volume": 199.1356285993739,
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"formula_full": "Ce2 Ti2 Ge6",
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{
"id": "mp-1177736",
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"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",
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}