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{
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"results": [
{
"id": "mp-1040818",
"created_at": "2022-09-04T14:46:07.637618Z",
"structure_string": "La1 Mn1 Cr1 O6\n1.0\n5.372346 0.117258 -0.019672\n0.117783 5.487534 -0.032609\n-2.647123 2.565418 3.763170\nLa Mn Cr O\n1 1 1 6\ndirect\n0.748789 0.283939 0.488943 La\n0.499424 0.040218 0.981882 Mn\n0.992543 0.555678 0.972293 Cr\n0.298536 0.241820 0.497566 O\n0.224314 0.270634 0.966280 O\n0.776490 0.716264 0.059562 O\n0.227012 0.767652 0.967971 O\n0.779078 0.221702 0.054699 O\n0.714051 0.743505 0.511216 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O",
"density": 5.111148697322554,
"density_atomic": 0.08103900702236887,
"volume": 111.05762929098782,
"volume_molar": 7.431163067358086,
"formula_full": "La1 Mn1 Cr1 O6",
"formula_reduced": "LaMnCrO6",
"formula_anonymous": "ABCD6",
"energy": -73.53026737000002,
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"updated_at": "2021-11-28T01:37:27.286000Z",
"spacegroup": 1
},
{
"id": "mp-1040816",
"created_at": "2022-09-04T14:43:01.052640Z",
"structure_string": "La1 Cr1 Sb1 O6\n1.0\n5.477488 0.000000 0.000000\n-2.725287 4.759686 0.000000\n-2.711749 -1.575165 4.535272\nLa Cr Sb O\n1 1 1 6\ndirect\n0.500003 0.742325 0.759274 La\n0.995403 0.487960 0.004422 Cr\n0.001060 0.990944 0.504565 Sb\n0.502604 0.746029 0.327831 O\n0.923252 0.699592 0.203964 O\n0.079285 0.296566 0.782997 O\n0.933783 0.198902 0.199675 O\n0.065507 0.766807 0.787640 O\n0.499516 0.229465 0.689870 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-La-O-Sb",
"density": 5.739129102281024,
"density_atomic": 0.07611660914168233,
"volume": 118.23963391810496,
"volume_molar": 7.911730209618871,
"formula_full": "La1 Cr1 Sb1 O6",
"formula_reduced": "LaCrSbO6",
"formula_anonymous": "ABCD6",
"energy": -69.87788268999999,
"energy_per_atom": -7.764209187777777,
"energy_above_hull": null,
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"energy_uncorrected": -63.75688269,
"band_gap": 0.3176999999999994,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.558000Z",
"spacegroup": 1
},
{
"id": "mp-1040810",
"created_at": "2022-09-04T14:47:37.067856Z",
"structure_string": "Ca4 Cr8 O16\n1.0\n2.998389 1.728060 4.913108\n10.182102 -5.894524 -0.476892\n-0.000032 3.480055 -4.921557\nCa Cr O\n4 8 16\ndirect\n0.992027 0.025492 0.008748 Ca\n0.491849 0.525396 0.508614 Ca\n0.317422 0.047385 0.682399 Ca\n0.817300 0.547353 0.182319 Ca\n0.575014 0.275643 0.425331 Cr\n0.074994 0.775797 0.925398 Cr\n0.570135 0.800170 0.939995 Cr\n0.570131 0.800171 0.430318 Cr\n0.559433 0.300176 0.929806 Cr\n0.070584 0.300106 0.440390 Cr\n0.070579 0.300107 0.930306 Cr\n0.058795 0.799958 0.429379 Cr\n0.202637 0.389720 0.796180 O\n0.702033 0.889716 0.295874 O\n0.928334 0.214987 0.071653 O\n0.428501 0.715052 0.571769 O\n0.944748 0.197594 0.571182 O\n0.445554 0.696775 0.071173 O\n0.428716 0.196657 0.570046 O\n0.930182 0.696740 0.071368 O\n0.428711 0.196657 0.055330 O\n0.930175 0.696740 0.555559 O\n0.699950 0.393656 0.793579 O\n0.199590 0.893630 0.293434 O\n0.699961 0.393652 0.300020 O\n0.199602 0.893626 0.799777 O\n0.206826 0.393285 0.300059 O\n0.706218 0.893758 0.799989 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.9189772114042163,
"density_atomic": 0.07939932410168724,
"volume": 352.6478382125799,
"volume_molar": 7.584624715806655,
"formula_full": "Ca4 Cr8 O16",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
"energy": -237.75139271000003,
"energy_per_atom": -8.491121168214287,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -210.76739271,
"band_gap": 2.2576,
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"is_magnetic": true,
"total_magnetization": 6.0008975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.622000Z",
"spacegroup": 160
},
{
"id": "mp-1040809",
"created_at": "2022-09-04T14:47:07.597275Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.079593 -2.937978 0.000000\n5.079593 2.937978 0.000000\n3.380300 0.000000 4.796619\nMg Ni O\n2 4 8\ndirect\n0.008742 0.008742 0.008742 Mg\n0.625325 0.625325 0.625325 Mg\n0.243446 0.243446 0.243446 Ni\n0.629664 0.117228 0.629664 Ni\n0.629664 0.629664 0.117228 Ni\n0.117228 0.629664 0.629664 Ni\n0.843375 0.375340 0.375340 O\n0.375340 0.375340 0.843375 O\n0.375340 0.843375 0.375340 O\n0.370473 0.370473 0.370473 O\n0.873629 0.873629 0.873629 O\n0.869226 0.419321 0.869226 O\n0.869226 0.869226 0.419321 O\n0.419321 0.869226 0.869226 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.771427507319098,
"density_atomic": 0.09778795436030746,
"volume": 143.16691755730866,
"volume_molar": 6.158366640753059,
"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -87.23616342999999,
"energy_per_atom": -6.231154530714285,
"energy_above_hull": null,
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"energy_uncorrected": -71.57616343,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.134000Z",
"spacegroup": 160
},
{
"id": "mp-1040806",
"created_at": "2022-09-04T14:48:03.384117Z",
"structure_string": "Ca4 La4 Ta4 Cr4 O24\n1.0\n-0.000015 5.654866 -0.000042\n-5.450165 -0.000048 8.490700\n5.537010 -0.000078 8.567765\nCa La Ta Cr O\n4 4 4 4 24\ndirect\n0.450269 0.133496 0.611325 Ca\n0.450279 0.633492 0.111322 Ca\n0.049714 0.633497 0.611317 Ca\n0.049733 0.133497 0.111341 Ca\n0.954110 0.368215 0.387216 La\n0.954090 0.868215 0.887217 La\n0.545890 0.868218 0.387205 La\n0.545910 0.368207 0.887222 La\n0.003263 0.750786 0.250978 Ta\n0.003264 0.250778 0.750987 Ta\n0.496749 0.250786 0.250980 Ta\n0.496748 0.750787 0.750985 Ta\n0.998443 0.499238 0.001321 Cr\n0.501544 0.999217 0.001336 Cr\n0.998407 0.999245 0.501322 Cr\n0.501594 0.499233 0.501318 Cr\n0.452669 0.085603 0.192510 O\n0.452663 0.585601 0.692508 O\n0.047339 0.085602 0.692508 O\n0.047335 0.585600 0.192510 O\n0.208512 0.368175 0.582484 O\n0.208511 0.868173 0.082484 O\n0.291462 0.868162 0.582522 O\n0.291465 0.368155 0.082526 O\n0.215773 0.180661 0.384910 O\n0.215776 0.680660 0.884916 O\n0.284230 0.680660 0.384913 O\n0.284231 0.180660 0.884913 O\n0.718710 0.316571 0.617007 O\n0.718713 0.816574 0.117006 O\n0.781296 0.816575 0.617005 O\n0.781290 0.316579 0.117005 O\n0.702342 0.129968 0.418597 O\n0.702351 0.629969 0.918596 O\n0.797662 0.629967 0.418599 O\n0.797657 0.129965 0.918597 O\n0.957467 0.917300 0.303625 O\n0.957466 0.417306 0.803624 O\n0.542533 0.917301 0.803623 O\n0.542538 0.417301 0.303624 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
"Ta",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-La-O-Ta",
"density": 6.366560788482205,
"density_atomic": 0.0754843964082136,
"volume": 529.9108412244988,
"volume_molar": 7.977994190259857,
"formula_full": "Ca4 La4 Ta4 Cr4 O24",
"formula_reduced": "CaLaTaCrO6",
"formula_anonymous": "ABCDE6",
"energy": -364.2702935699999,
"energy_per_atom": -9.106757339249999,
"energy_above_hull": null,
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"energy_uncorrected": -339.78629357,
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"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.990000Z",
"spacegroup": 7
},
{
"id": "mp-1040803",
"created_at": "2022-09-04T14:48:31.570437Z",
"structure_string": "La1 Cr1 Mo1 O6\n1.0\n5.500692 0.000000 0.000000\n-0.025006 5.504555 0.000000\n-2.733976 -2.754671 3.910759\nLa Cr Mo O\n1 1 1 6\ndirect\n0.745032 0.741032 0.018201 La\n0.998898 0.489785 0.511628 Cr\n0.501379 0.990849 0.511925 Mo\n0.187639 0.748108 0.571804 O\n0.714674 0.713013 0.509868 O\n0.297659 0.280807 0.484302 O\n0.728617 0.196920 0.018642 O\n0.275882 0.768917 0.003136 O\n0.790397 0.229159 0.472143 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"La",
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-La-Mo-O",
"density": 5.368630385796289,
"density_atomic": 0.07600495607728257,
"volume": 118.41333071554851,
"volume_molar": 7.923352726994052,
"formula_full": "La1 Cr1 Mo1 O6",
"formula_reduced": "LaCrMoO6",
"formula_anonymous": "ABCD6",
"energy": -73.31774916,
"energy_per_atom": -8.146416573333333,
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"updated_at": "2021-11-28T01:39:59.774000Z",
"spacegroup": 1
},
{
"id": "mp-1040801",
"created_at": "2022-09-04T14:48:27.758523Z",
"structure_string": "La1 Cr1 Te1 O6\n1.0\n5.544326 0.009634 0.005067\n0.009861 5.521633 0.057977\n-2.768898 2.698922 3.903870\nLa Cr Te O\n1 1 1 6\ndirect\n0.761591 0.257279 0.502659 La\n0.001832 0.510530 0.997724 Cr\n0.502649 0.009295 0.001526 Te\n0.334956 0.249710 0.511923 O\n0.215913 0.298495 0.916032 O\n0.773058 0.710754 0.081411 O\n0.207240 0.814387 0.925124 O\n0.783956 0.217770 0.073334 O\n0.679043 0.773189 0.490679 O\n",
"nsites": 9,
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"elements": [
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"Te",
"O"
],
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"density": 5.797583240148797,
"density_atomic": 0.07580851630432009,
"volume": 118.72017075061945,
"volume_molar": 7.943884214571836,
"formula_full": "La1 Cr1 Te1 O6",
"formula_reduced": "LaCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -68.5265492,
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"updated_at": "2021-11-28T01:39:19.485000Z",
"spacegroup": 1
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{
"id": "mp-10408",
"created_at": "2022-09-04T14:39:29.222886Z",
"structure_string": "K2 C1 N2\n1.0\n2.884913 2.909445 0.000000\n-2.884913 2.909445 0.000000\n0.000000 1.979716 5.576972\nK C N\n2 1 2\ndirect\n0.675266 0.675266 0.708093 K\n0.324734 0.324734 0.291907 K\n0.000000 0.000000 0.000000 C\n0.847610 0.847610 0.206453 N\n0.152390 0.152390 0.793547 N\n",
"nsites": 5,
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"elements": [
"K",
"C",
"N"
],
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"density": 2.096868964631704,
"density_atomic": 0.053407060119976556,
"volume": 93.6205810386815,
"volume_molar": 11.27592634095854,
"formula_full": "K2 C1 N2",
"formula_reduced": "K2CN2",
"formula_anonymous": "AB2C2",
"energy": -31.20658175,
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"energy_above_hull": null,
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"energy_uncorrected": -30.48458175,
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"updated_at": "2021-11-28T01:34:39.419000Z",
"spacegroup": 12
},
{
"id": "mp-1040794",
"created_at": "2022-09-04T14:45:28.033515Z",
"structure_string": "Ta2 Nb4 Zn4 O16\n1.0\n5.283034 0.000000 0.000000\n-0.200821 5.971939 0.000000\n-0.320858 -2.373423 9.845769\nTa Nb Zn O\n2 4 4 16\ndirect\n0.756816 0.652534 0.995333 Ta\n0.243184 0.347466 0.004667 Ta\n0.707062 0.239749 0.241935 Nb\n0.727053 0.007100 0.767079 Nb\n0.292938 0.760251 0.758065 Nb\n0.272947 0.992900 0.232921 Nb\n0.779507 0.426518 0.561799 Zn\n0.736282 0.857872 0.439452 Zn\n0.220493 0.573482 0.438201 Zn\n0.263718 0.142128 0.560548 Zn\n0.064951 0.197150 0.130136 O\n0.402304 0.092876 0.884830 O\n0.935049 0.802850 0.869864 O\n0.597696 0.907124 0.115170 O\n0.583466 0.441926 0.109499 O\n0.914218 0.326815 0.895949 O\n0.416534 0.558074 0.890501 O\n0.085782 0.673185 0.104051 O\n0.409345 0.295815 0.365943 O\n0.079543 0.932903 0.648158 O\n0.366084 0.844480 0.383540 O\n0.144860 0.460699 0.613858 O\n0.633916 0.155520 0.616460 O\n0.855140 0.539301 0.386142 O\n0.920457 0.067097 0.351842 O\n0.590655 0.704185 0.634057 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Nb-O-Ta-Zn",
"density": 6.688200154093755,
"density_atomic": 0.08369989960705972,
"volume": 310.6335864446726,
"volume_molar": 7.194919932128639,
"formula_full": "Ta2 Nb4 Zn4 O16",
"formula_reduced": "TaNb2Zn2O8",
"formula_anonymous": "AB2C2D8",
"energy": -214.92280865,
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"updated_at": "2021-11-28T01:36:55.979000Z",
"spacegroup": 2
},
{
"id": "mp-1040792",
"created_at": "2022-09-04T14:45:10.270066Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.529697 -3.022061 0.000000\n5.529697 3.022061 0.000000\n3.878096 0.000000 4.966968\nCa Ni O\n2 4 8\ndirect\n0.013804 0.013804 0.013804 Ca\n0.624853 0.624853 0.624853 Ca\n0.233121 0.233121 0.233121 Ni\n0.639101 0.639101 0.113902 Ni\n0.113902 0.639101 0.639101 Ni\n0.639101 0.113902 0.639101 Ni\n0.362981 0.836492 0.362981 O\n0.836492 0.362981 0.362981 O\n0.362981 0.362981 0.836492 O\n0.346508 0.346508 0.346508 O\n0.874138 0.874138 0.874138 O\n0.876981 0.876981 0.449058 O\n0.449058 0.876981 0.876981 O\n0.876981 0.449058 0.876981 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-Ni-O",
"density": 4.430504443427169,
"density_atomic": 0.08433388685276148,
"volume": 166.00681555734053,
"volume_molar": 7.14083150289759,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -88.04584727999999,
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"updated_at": "2021-11-28T01:36:48.825000Z",
"spacegroup": 160
},
{
"id": "mp-1040790",
"created_at": "2022-09-04T14:47:18.774591Z",
"structure_string": "Ba6 V6 F33\n1.0\n3.924358 -6.797187 0.000000\n3.924358 6.797187 0.000000\n0.000000 0.000000 14.388309\nBa V F\n6 6 33\ndirect\n0.584672 0.171098 0.655719 Ba\n0.154386 0.459176 0.809668 Ba\n0.586426 0.415328 0.989053 Ba\n0.540824 0.695209 0.476335 Ba\n0.304791 0.845614 0.143002 Ba\n0.828902 0.413574 0.322386 Ba\n0.634404 0.973419 0.886569 V\n0.847067 0.774641 0.727298 V\n0.225359 0.072426 0.393965 V\n0.339015 0.365596 0.219903 V\n0.927574 0.152933 0.060631 V\n0.026581 0.660985 0.553236 V\n0.657048 0.060678 0.028177 F\n0.515810 0.716915 0.940870 F\n0.403630 0.342952 0.361510 F\n0.110686 0.503322 0.488575 F\n0.521746 0.277483 0.182181 F\n0.959496 0.605561 0.174460 F\n0.496678 0.607364 0.155242 F\n0.394439 0.353935 0.841126 F\n0.755737 0.478254 0.515515 F\n0.204209 0.286892 0.092154 F\n0.392636 0.889314 0.821908 F\n0.939322 0.596370 0.694843 F\n0.330710 0.050667 0.009138 F\n0.984157 0.397155 0.014331 F\n0.719957 0.669290 0.342471 F\n0.283085 0.798895 0.607537 F\n0.924122 0.092892 0.922627 F\n0.082683 0.795791 0.425487 F\n0.016587 0.100566 0.406345 F\n0.949333 0.280043 0.675804 F\n0.083979 0.983413 0.739679 F\n0.602845 0.587002 0.680997 F\n0.412998 0.015843 0.347664 F\n0.168770 0.075878 0.255960 F\n0.713108 0.917317 0.758821 F\n0.722517 0.244263 0.848848 F\n0.201105 0.484190 0.274204 F\n0.823238 0.689475 0.847954 F\n0.866237 0.176762 0.181288 F\n0.899434 0.916021 0.073012 F\n0.646065 0.040504 0.507793 F\n0.907108 0.831230 0.589294 F\n0.310525 0.133763 0.514621 F\n",
"nsites": 45,
"nelements": 3,
"elements": [
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"F"
],
"chemical_system": "Ba-F-V",
"density": 3.7999167189343757,
"density_atomic": 0.058623929428896944,
"volume": 767.6046358267239,
"volume_molar": 10.272495922171267,
"formula_full": "Ba6 V6 F33",
"formula_reduced": "Ba2V2F11",
"formula_anonymous": "A2B2C11",
"energy": -284.50662313,
"energy_per_atom": -6.322369402888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.06062313,
"band_gap": 0.9068,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.0001908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.034000Z",
"spacegroup": 145
},
{
"id": "mp-1040786",
"created_at": "2022-09-04T14:45:00.297261Z",
"structure_string": "Zn2 W4 O8\n1.0\n5.373151 -3.259265 0.000000\n5.373151 3.259265 0.000000\n3.396135 0.000000 5.287705\nZn W O\n2 4 8\ndirect\n0.006078 0.006078 0.006078 Zn\n0.631588 0.631588 0.631588 Zn\n0.220364 0.220364 0.220364 W\n0.624200 0.123844 0.624200 W\n0.624200 0.624200 0.123844 W\n0.123844 0.624200 0.624200 W\n0.850760 0.387862 0.387862 O\n0.387862 0.387862 0.850760 O\n0.387862 0.850760 0.387862 O\n0.386653 0.386653 0.386653 O\n0.868314 0.868314 0.868314 O\n0.868759 0.400757 0.868759 O\n0.868759 0.868759 0.400757 O\n0.400757 0.868759 0.868759 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.913847852327914,
"density_atomic": 0.07559309092006353,
"volume": 185.20211079613617,
"volume_molar": 7.966522716167485,
"formula_full": "Zn2 W4 O8",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -114.00688185,
"energy_per_atom": -8.143348703571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.75888185,
"band_gap": 0.1557000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.197000Z",
"spacegroup": 160
}
]
}