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{
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{
"id": "mp-1041661",
"created_at": "2022-09-04T14:48:21.155862Z",
"structure_string": "Zn4 Cr2 W2 O12\n1.0\n2.601759 -2.654192 3.682864\n2.921912 -2.650937 -3.906569\n5.584724 5.196460 -0.202118\nZn Cr W O\n4 2 2 12\ndirect\n0.010257 0.486438 0.233079 Zn\n0.510254 0.986577 0.733165 Zn\n0.505382 0.062707 0.268043 Zn\n0.005403 0.563247 0.768177 Zn\n0.508106 0.503825 0.990202 Cr\n0.008014 0.003926 0.490104 Cr\n0.508391 0.508835 0.492678 W\n0.008449 0.008882 0.992619 W\n0.185114 0.689290 0.049355 O\n0.685172 0.189298 0.549495 O\n0.205551 0.309888 0.420065 O\n0.705489 0.809855 0.920073 O\n0.640129 0.493516 0.242022 O\n0.140090 0.993400 0.741958 O\n0.327983 0.817476 0.428728 O\n0.828202 0.317489 0.928897 O\n0.874080 0.006319 0.240505 O\n0.374044 0.506219 0.740617 O\n0.318482 0.193401 0.056251 O\n0.818082 0.693573 0.556288 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Cr",
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"O"
],
"chemical_system": "Cr-O-W-Zn",
"density": 6.9527045201280595,
"density_atomic": 0.09050063773273533,
"volume": 220.99291785173492,
"volume_molar": 6.654252291331322,
"formula_full": "Zn4 Cr2 W2 O12",
"formula_reduced": "Zn2CrWO6",
"formula_anonymous": "ABC2D6",
"energy": -149.83007163,
"energy_per_atom": -7.4915035815,
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"energy_uncorrected": -128.71207163,
"band_gap": 1.4293999999999998,
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"is_magnetic": true,
"total_magnetization": 2.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.343000Z",
"spacegroup": 146
},
{
"id": "mp-1041645",
"created_at": "2022-09-04T14:47:58.924615Z",
"structure_string": "Al2 Sb2 W4 O16\n1.0\n5.627521 0.000000 0.000000\n0.000000 5.198103 0.000000\n0.000000 5.211729 9.329616\nAl Sb W O\n2 2 4 16\ndirect\n0.666123 0.500000 0.250000 Al\n0.333877 0.500000 0.750000 Al\n0.361566 0.000000 0.250000 Sb\n0.638434 0.000000 0.750000 Sb\n0.158129 0.754860 0.001602 W\n0.158129 0.245140 0.498398 W\n0.841871 0.245140 0.998398 W\n0.841871 0.754860 0.501602 W\n0.400303 0.223754 0.359764 O\n0.400303 0.776246 0.140236 O\n0.599697 0.776246 0.640236 O\n0.599697 0.223754 0.859764 O\n0.879273 0.711958 0.881552 O\n0.879273 0.288042 0.618448 O\n0.120727 0.288042 0.118448 O\n0.120727 0.711958 0.381552 O\n0.621013 0.706985 0.360342 O\n0.621013 0.293015 0.139658 O\n0.378987 0.293015 0.639658 O\n0.378987 0.706985 0.860342 O\n0.884322 0.215532 0.378274 O\n0.115678 0.784468 0.621726 O\n0.884322 0.784468 0.121726 O\n0.115678 0.215532 0.878274 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Sb",
"W",
"O"
],
"chemical_system": "Al-O-Sb-W",
"density": 7.841878908260891,
"density_atomic": 0.08793979882149905,
"volume": 272.9139743509694,
"volume_molar": 6.848026537135698,
"formula_full": "Al2 Sb2 W4 O16",
"formula_reduced": "AlSb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -198.16441434,
"energy_per_atom": -8.2568505975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -169.42041434,
"band_gap": 1.5301999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.623000Z",
"spacegroup": 13
},
{
"id": "mp-1041643",
"created_at": "2022-09-04T14:48:07.575431Z",
"structure_string": "Al1 Sb1 W2 O8\n1.0\n4.473179 0.277273 -2.390984\n-0.730983 4.777855 -2.385621\n-0.167582 -0.149772 6.838279\nAl Sb W O\n1 1 2 8\ndirect\n0.628976 0.770438 0.055924 Al\n0.149468 0.301230 0.152049 Sb\n0.896430 0.400126 0.631571 W\n0.404803 0.988012 0.574934 W\n0.216848 0.673740 0.895880 O\n0.559769 0.597651 0.438732 O\n0.141441 0.118414 0.733633 O\n0.572554 0.049581 0.344091 O\n0.652536 0.928924 0.881579 O\n0.012027 0.713272 0.268624 O\n0.100635 0.255722 0.417136 O\n0.660512 0.381391 0.801944 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Al",
"Sb",
"W",
"O"
],
"chemical_system": "Al-O-Sb-W",
"density": 7.4377442100544675,
"density_atomic": 0.08340778239114821,
"volume": 143.8714668581516,
"volume_molar": 7.220118539728866,
"formula_full": "Al1 Sb1 W2 O8",
"formula_reduced": "AlSb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -99.32178661,
"energy_per_atom": -8.276815550833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.94978661,
"band_gap": 1.6134000000000004,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.693000Z",
"spacegroup": 1
},
{
"id": "mp-1041642",
"created_at": "2022-09-04T14:39:18.129750Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n6.705039 0.000000 0.000000\n-3.129662 6.011207 0.000000\n-3.256349 -2.096136 5.790903\nMg Sb O\n2 4 8\ndirect\n0.243038 0.117888 0.868579 Mg\n0.761729 0.885068 0.127232 Mg\n0.085742 0.592851 0.013784 Sb\n0.576041 0.990604 0.556755 Sb\n0.449220 0.450974 0.542096 Sb\n0.897536 0.471745 0.396077 Sb\n0.017066 0.259346 0.308038 O\n0.947646 0.697110 0.199988 O\n0.511053 0.802585 0.245397 O\n0.513244 0.251495 0.200576 O\n0.458667 0.255821 0.735448 O\n0.963059 0.188585 0.729179 O\n0.542180 0.756390 0.758182 O\n0.033775 0.779533 0.818665 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 4.721454110026763,
"density_atomic": 0.05998169768002946,
"volume": 233.40453074006965,
"volume_molar": 10.039963843846047,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -85.80094609999999,
"energy_per_atom": -6.128639007142857,
"energy_above_hull": null,
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"energy_uncorrected": -80.3049461,
"band_gap": 1.8192000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0001471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.222000Z",
"spacegroup": 1
},
{
"id": "mp-1041638",
"created_at": "2022-09-04T14:41:08.077777Z",
"structure_string": "Cr6 As8 O32\n1.0\n5.001325 0.000000 0.000000\n0.000000 8.671889 0.000000\n0.000000 5.991461 14.629260\nCr As O\n6 8 32\ndirect\n0.434340 0.222428 0.630300 Cr\n0.565660 0.777572 0.369700 Cr\n0.934340 0.777572 0.869700 Cr\n0.065660 0.222428 0.130300 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.066708 0.041751 0.354314 As\n0.433416 0.429614 0.396395 As\n0.933416 0.570386 0.103605 As\n0.066584 0.429614 0.896395 As\n0.933292 0.958249 0.645686 As\n0.566584 0.570386 0.603605 As\n0.433292 0.041751 0.854314 As\n0.566708 0.958249 0.145686 As\n0.506568 0.794749 0.250828 O\n0.780158 0.688942 0.995165 O\n0.376864 0.349102 0.319538 O\n0.401741 0.115599 0.164796 O\n0.623136 0.650898 0.680462 O\n0.993432 0.794749 0.750828 O\n0.876864 0.650898 0.180462 O\n0.745409 0.508940 0.897400 O\n0.547228 0.107161 0.937213 O\n0.493432 0.205251 0.749172 O\n0.098259 0.115599 0.664796 O\n0.254591 0.491060 0.102600 O\n0.262995 0.612729 0.398842 O\n0.452772 0.892839 0.062787 O\n0.602895 0.035884 0.625317 O\n0.102895 0.964116 0.874683 O\n0.762995 0.387271 0.101158 O\n0.123136 0.349102 0.819538 O\n0.047228 0.892839 0.562787 O\n0.245409 0.491060 0.602600 O\n0.897105 0.035884 0.125317 O\n0.397105 0.964116 0.374683 O\n0.219842 0.311058 0.004835 O\n0.280158 0.311058 0.504835 O\n0.737005 0.387271 0.601158 O\n0.006568 0.205251 0.249172 O\n0.598259 0.884401 0.835204 O\n0.952772 0.107161 0.437213 O\n0.719842 0.688942 0.495165 O\n0.754591 0.508940 0.397400 O\n0.237005 0.612729 0.898842 O\n0.901741 0.884401 0.335204 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Cr",
"As",
"O"
],
"chemical_system": "As-Cr-O",
"density": 3.7250629455848414,
"density_atomic": 0.0724997795081229,
"volume": 634.4846882582056,
"volume_molar": 8.306426310338331,
"formula_full": "Cr6 As8 O32",
"formula_reduced": "Cr3(AsO4)4",
"formula_anonymous": "A3B4C16",
"energy": -326.44775318,
"energy_per_atom": -7.096690286521739,
"energy_above_hull": null,
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"energy_uncorrected": -292.46975318,
"band_gap": 0.681,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.379000Z",
"spacegroup": 14
},
{
"id": "mp-1041636",
"created_at": "2022-09-04T14:41:07.210559Z",
"structure_string": "Ca2 Cu2 P4 O14\n1.0\n-6.087928 0.000000 0.000000\n2.387498 6.060999 0.000000\n-0.065699 -1.146064 -7.378696\nCa Cu P O\n2 2 4 14\ndirect\n0.703152 0.715430 0.362671 Ca\n0.296848 0.284570 0.637329 Ca\n0.733732 0.122753 0.828962 Cu\n0.266268 0.877247 0.171038 Cu\n0.843182 0.661778 0.882181 P\n0.156818 0.338222 0.117819 P\n0.759083 0.216865 0.376966 P\n0.240917 0.783135 0.623034 P\n0.937630 0.739174 0.082425 O\n0.062370 0.260826 0.917575 O\n0.745681 0.816660 0.805710 O\n0.254319 0.183340 0.194290 O\n0.665983 0.417871 0.854236 O\n0.334017 0.582129 0.145764 O\n0.363949 0.626554 0.547944 O\n0.636051 0.373446 0.452056 O\n0.899794 0.159301 0.515614 O\n0.100206 0.840699 0.484386 O\n0.931366 0.348534 0.231382 O\n0.409798 0.006419 0.731694 O\n0.590202 0.993581 0.268306 O\n0.068634 0.651466 0.768618 O\n",
"nsites": 22,
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"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Ca-Cu-O-P",
"density": 3.3857438148721446,
"density_atomic": 0.08080334564617608,
"volume": 272.26595413925315,
"volume_molar": 7.452835909010396,
"formula_full": "Ca2 Cu2 P4 O14",
"formula_reduced": "CaCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -160.785339,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.752000Z",
"spacegroup": 2
},
{
"id": "mp-1041634",
"created_at": "2022-09-04T14:46:09.481279Z",
"structure_string": "Ca2 Ti2 P4 O14\n1.0\n6.242290 0.000000 0.000000\n2.500314 6.198754 0.000000\n0.292102 0.655535 7.223737\nCa Ti P O\n2 2 4 14\ndirect\n0.293707 0.713709 0.634433 Ca\n0.706293 0.286291 0.365567 Ca\n0.268049 0.127554 0.171458 Ti\n0.731951 0.872446 0.828542 Ti\n0.168429 0.657588 0.121415 P\n0.831571 0.342412 0.878585 P\n0.237583 0.218365 0.612223 P\n0.762417 0.781635 0.387777 P\n0.080315 0.732080 0.920242 O\n0.919685 0.267920 0.079758 O\n0.249268 0.814836 0.207221 O\n0.750732 0.185164 0.792779 O\n0.338237 0.420648 0.140743 O\n0.661763 0.579352 0.859257 O\n0.637043 0.630776 0.452385 O\n0.362957 0.369224 0.547615 O\n0.104984 0.168245 0.459812 O\n0.895016 0.831755 0.540188 O\n0.058313 0.350353 0.762917 O\n0.606336 0.998074 0.286315 O\n0.393664 0.001926 0.713685 O\n0.941687 0.649647 0.237083 O\n",
"nsites": 22,
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"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Ca-O-P-Ti",
"density": 3.111608584968755,
"density_atomic": 0.07870682842928153,
"volume": 279.51831421802376,
"volume_molar": 7.651357423722039,
"formula_full": "Ca2 Ti2 P4 O14",
"formula_reduced": "CaTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -174.26356439,
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"updated_at": "2021-11-28T01:37:23.439000Z",
"spacegroup": 2
},
{
"id": "mp-1041633",
"created_at": "2022-09-04T14:42:29.552341Z",
"structure_string": "Ca6 Ta12 Cu6 O42\n1.0\n8.988141 0.000000 0.000000\n0.000000 10.833602 0.000000\n0.000000 0.726883 10.902377\nCa Ta Cu O\n6 12 6 42\ndirect\n0.442548 0.573598 0.840043 Ca\n0.945817 0.750000 0.500000 Ca\n0.442548 0.926402 0.159957 Ca\n0.054183 0.250000 0.500000 Ca\n0.557452 0.426402 0.159957 Ca\n0.557452 0.073598 0.840043 Ca\n0.197723 0.290181 0.831712 Ta\n0.751375 0.381667 0.838815 Ta\n0.248625 0.881667 0.838815 Ta\n0.802277 0.790181 0.831712 Ta\n0.304657 0.966219 0.524830 Ta\n0.751375 0.118333 0.161185 Ta\n0.695343 0.466219 0.524830 Ta\n0.248625 0.618333 0.161185 Ta\n0.304657 0.533781 0.475170 Ta\n0.695343 0.033781 0.475170 Ta\n0.802277 0.709819 0.168288 Ta\n0.197723 0.209819 0.168288 Ta\n0.925061 0.410732 0.199513 Cu\n0.074939 0.589268 0.800487 Cu\n0.428366 0.250000 0.500000 Cu\n0.925061 0.089268 0.800487 Cu\n0.571634 0.750000 0.500000 Cu\n0.074939 0.910732 0.199513 Cu\n0.770886 0.961283 0.798917 O\n0.770322 0.290670 0.163778 O\n0.855669 0.750000 0.000000 O\n0.873779 0.106103 0.488868 O\n0.382823 0.570685 0.047026 O\n0.936930 0.714760 0.727965 O\n0.355935 0.943110 0.696711 O\n0.126221 0.606103 0.488868 O\n0.728629 0.867985 0.528397 O\n0.382823 0.929315 0.952974 O\n0.728629 0.632015 0.471603 O\n0.443609 0.884444 0.430649 O\n0.929921 0.036348 0.154154 O\n0.063070 0.214760 0.727965 O\n0.644065 0.056890 0.303289 O\n0.355935 0.556890 0.303289 O\n0.936930 0.785240 0.272035 O\n0.617177 0.429315 0.952974 O\n0.229114 0.461283 0.798917 O\n0.556391 0.115556 0.569351 O\n0.378750 0.278531 0.187233 O\n0.271371 0.132015 0.471603 O\n0.070079 0.536348 0.154154 O\n0.271371 0.367985 0.528397 O\n0.873779 0.393897 0.511132 O\n0.556391 0.384444 0.430649 O\n0.126221 0.893897 0.511132 O\n0.621250 0.778531 0.187233 O\n0.621250 0.721469 0.812767 O\n0.070079 0.963652 0.845846 O\n0.063070 0.285240 0.272035 O\n0.770886 0.538717 0.201083 O\n0.144331 0.250000 0.000000 O\n0.229678 0.790670 0.163778 O\n0.617177 0.070685 0.047026 O\n0.929921 0.463652 0.845846 O\n0.229114 0.038717 0.201083 O\n0.770322 0.209330 0.836222 O\n0.443609 0.615556 0.569351 O\n0.644065 0.443110 0.696711 O\n0.229678 0.709330 0.836222 O\n0.378750 0.221469 0.812767 O\n",
"nsites": 66,
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"elements": [
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"Ta",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Ta",
"density": 5.420010011300293,
"density_atomic": 0.06216987390250263,
"volume": 1061.607429082194,
"volume_molar": 9.686589954234378,
"formula_full": "Ca6 Ta12 Cu6 O42",
"formula_reduced": "CaTa2CuO7",
"formula_anonymous": "ABC2D7",
"energy": -575.5032086,
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"energy_uncorrected": -546.6492086,
"band_gap": 0.2957000000000001,
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"updated_at": "2021-11-28T01:35:50.168000Z",
"spacegroup": 13
},
{
"id": "mp-1041631",
"created_at": "2022-09-04T14:39:27.649768Z",
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{
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{
"id": "mp-1041629",
"created_at": "2022-09-04T14:41:45.117253Z",
"structure_string": "Mg4 Co8 O16\n1.0\n2.929494 0.000000 0.000000\n0.000000 9.617007 0.000000\n0.000000 0.000000 9.669462\nMg Co O\n4 8 16\ndirect\n0.761433 0.250000 0.860355 Mg\n0.761433 0.750000 0.639645 Mg\n0.238567 0.250000 0.360355 Mg\n0.238567 0.750000 0.139645 Mg\n0.252966 0.072104 0.616993 Co\n0.252966 0.572104 0.883007 Co\n0.747034 0.572104 0.383007 Co\n0.252966 0.927896 0.883007 Co\n0.747034 0.927896 0.383007 Co\n0.252966 0.427896 0.616993 Co\n0.747034 0.427896 0.116993 Co\n0.747034 0.072104 0.116993 Co\n0.750334 0.385419 0.472746 O\n0.249666 0.614581 0.527254 O\n0.755259 0.500000 0.750000 O\n0.249666 0.385419 0.972746 O\n0.249666 0.114581 0.972746 O\n0.260327 0.750000 0.793320 O\n0.750334 0.614581 0.027254 O\n0.739673 0.750000 0.293320 O\n0.755259 0.000000 0.750000 O\n0.244741 0.500000 0.250000 O\n0.750334 0.114581 0.472746 O\n0.739673 0.250000 0.206680 O\n0.260327 0.250000 0.706680 O\n0.244741 0.000000 0.250000 O\n0.750334 0.885419 0.027254 O\n0.249666 0.885419 0.527254 O\n",
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{
"id": "mp-1041628",
"created_at": "2022-09-04T14:46:08.487063Z",
"structure_string": "Ti8 Zn4 O16\n1.0\n2.922961 0.000000 0.000000\n0.000000 9.609485 0.000000\n0.000000 0.000000 10.138788\nTi Zn O\n8 4 16\ndirect\n0.240355 0.123765 0.430165 Ti\n0.240355 0.376235 0.930165 Ti\n0.759645 0.876235 0.930165 Ti\n0.240355 0.376235 0.569835 Ti\n0.759645 0.876235 0.569835 Ti\n0.240355 0.123765 0.069835 Ti\n0.759645 0.623765 0.069835 Ti\n0.759645 0.623765 0.430165 Ti\n0.720967 0.369902 0.250000 Zn\n0.720967 0.130098 0.750000 Zn\n0.279033 0.869902 0.250000 Zn\n0.279033 0.630098 0.750000 Zn\n0.743663 0.976334 0.113853 O\n0.256337 0.023666 0.886147 O\n0.741052 0.250000 0.000000 O\n0.256337 0.476334 0.113853 O\n0.256337 0.476334 0.386147 O\n0.222921 0.284710 0.750000 O\n0.743663 0.523666 0.886147 O\n0.777079 0.784710 0.750000 O\n0.741052 0.250000 0.500000 O\n0.258948 0.750000 0.000000 O\n0.743663 0.976334 0.386147 O\n0.777079 0.715290 0.250000 O\n0.222921 0.215290 0.250000 O\n0.258948 0.750000 0.500000 O\n0.743663 0.523666 0.613853 O\n0.256337 0.023666 0.613853 O\n",
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]
}