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{
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{
"id": "mp-1041754",
"created_at": "2022-09-04T14:46:37.010710Z",
"structure_string": "Ca4 Bi8 O16\n1.0\n6.126654 0.000006 -0.000022\n0.000004 6.890123 0.000018\n-0.000018 0.000026 12.008912\nCa Bi O\n4 8 16\ndirect\n0.860953 0.249999 0.749997 Ca\n0.139056 0.749998 0.249997 Ca\n0.510180 0.249995 0.249999 Ca\n0.489821 0.749997 0.750001 Ca\n0.498554 0.749997 0.463353 Bi\n0.498565 0.749997 0.036653 Bi\n0.501422 0.250002 0.536655 Bi\n0.501430 0.250004 0.963353 Bi\n0.999994 0.500004 0.499989 Bi\n0.000002 0.999998 0.000003 Bi\n0.999993 0.999995 0.499989 Bi\n0.000005 0.500007 0.000003 Bi\n0.875032 0.750004 0.385125 O\n0.875034 0.750001 0.114867 O\n0.124977 0.250001 0.614863 O\n0.124978 0.249997 0.885128 O\n0.225272 0.750000 0.594629 O\n0.225265 0.750003 0.905371 O\n0.774750 0.250001 0.405369 O\n0.774744 0.250006 0.094631 O\n0.675868 0.489274 0.623930 O\n0.675886 0.010720 0.876076 O\n0.324111 0.989283 0.376081 O\n0.324125 0.510719 0.123925 O\n0.324109 0.510720 0.376081 O\n0.324125 0.989280 0.123929 O\n0.675867 0.010721 0.623931 O\n0.675880 0.489277 0.876076 O\n",
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"density": 6.839996558691904,
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"volume": 506.9370014729978,
"volume_molar": 10.903021354724,
"formula_full": "Ca4 Bi8 O16",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:43.106000Z",
"spacegroup": 59
},
{
"id": "mp-1041750",
"created_at": "2022-09-04T14:40:20.129749Z",
"structure_string": "Ti1 W2 O8\n1.0\n5.022689 0.000000 0.000000\n-1.363395 5.050500 0.000000\n-0.202669 -2.310730 6.484671\nTi W O\n1 2 8\ndirect\n0.500000 0.000000 0.000000 Ti\n0.245411 0.526888 0.179980 W\n0.754589 0.473112 0.820020 W\n0.168039 0.711457 0.416154 O\n0.368634 0.247592 0.230580 O\n0.132379 0.711020 0.965038 O\n0.407215 0.228523 0.845227 O\n0.631366 0.752408 0.769420 O\n0.831961 0.288543 0.583846 O\n0.867621 0.288980 0.034962 O\n0.592785 0.771477 0.154773 O\n",
"nsites": 11,
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"elements": [
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"W",
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],
"chemical_system": "O-Ti-W",
"density": 5.486858431532215,
"density_atomic": 0.06687042367258424,
"volume": 164.4972380294611,
"volume_molar": 9.005686564042179,
"formula_full": "Ti1 W2 O8",
"formula_reduced": "Ti(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -99.70526254,
"energy_per_atom": -9.064114776363636,
"energy_above_hull": null,
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"band_gap": 2.6298,
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"total_magnetization": 0.000353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.042000Z",
"spacegroup": 2
},
{
"id": "mp-1041749",
"created_at": "2022-09-04T14:43:13.341125Z",
"structure_string": "Zn4 Mo8 O16\n1.0\n3.158533 0.000000 0.000000\n0.000000 10.301815 0.000000\n0.000000 0.000000 10.443763\nZn Mo O\n4 8 16\ndirect\n0.046673 0.353528 0.750000 Zn\n0.046673 0.146472 0.250000 Zn\n0.953327 0.853528 0.750000 Zn\n0.953327 0.646472 0.250000 Zn\n0.699692 0.117734 0.926986 Mo\n0.699692 0.382266 0.426986 Mo\n0.300308 0.882266 0.426986 Mo\n0.699692 0.382266 0.073014 Mo\n0.300308 0.882266 0.073014 Mo\n0.699692 0.117734 0.573014 Mo\n0.300308 0.617734 0.573014 Mo\n0.300308 0.617734 0.926986 Mo\n0.199038 0.981133 0.612073 O\n0.800962 0.018867 0.387927 O\n0.194106 0.250000 0.500000 O\n0.800962 0.481133 0.612073 O\n0.800962 0.481133 0.887927 O\n0.575844 0.274719 0.250000 O\n0.199038 0.518867 0.387927 O\n0.424156 0.774719 0.250000 O\n0.194106 0.250000 0.000000 O\n0.805894 0.750000 0.500000 O\n0.199038 0.981133 0.887927 O\n0.424156 0.725281 0.750000 O\n0.575844 0.225281 0.750000 O\n0.805894 0.750000 0.000000 O\n0.199038 0.518867 0.112073 O\n0.800962 0.018867 0.112073 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 6.279795891766027,
"density_atomic": 0.08239518975316008,
"volume": 339.82566317138827,
"volume_molar": 7.308849919565886,
"formula_full": "Zn4 Mo8 O16",
"formula_reduced": "Zn(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -217.574414,
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"energy_uncorrected": -180.966414,
"band_gap": 1.5260999999999996,
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"updated_at": "2021-11-28T01:36:12.555000Z",
"spacegroup": 57
},
{
"id": "mp-1041748",
"created_at": "2022-09-04T14:41:02.619300Z",
"structure_string": "Zn2 Ni1 W1 O6\n1.0\n5.403446 0.000000 0.000000\n1.330481 5.277045 0.000000\n2.001613 2.120542 5.022943\nZn Ni W O\n2 1 1 6\ndirect\n0.625737 0.130675 0.675320 Zn\n0.127487 0.623572 0.617626 Zn\n0.405368 0.415291 0.128075 Ni\n0.028840 0.018722 0.994678 W\n0.371569 0.822383 0.928327 O\n0.716917 0.271664 0.908830 O\n0.893595 0.787823 0.328905 O\n0.968691 0.918279 0.726415 O\n0.146983 0.296977 0.024614 O\n0.381622 0.378248 0.479772 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Zn",
"Ni",
"W",
"O"
],
"chemical_system": "Ni-O-W-Zn",
"density": 5.441567501142476,
"density_atomic": 0.06982004700617755,
"volume": 143.22534041140386,
"volume_molar": 8.625231603563904,
"formula_full": "Zn2 Ni1 W1 O6",
"formula_reduced": "Zn2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -67.74617158000001,
"energy_per_atom": -6.774617158000001,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 2.6086,
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"total_magnetization": 1.9998331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.576000Z",
"spacegroup": 1
},
{
"id": "mp-1041743",
"created_at": "2022-09-04T14:47:24.072772Z",
"structure_string": "Ca4 Sb8 O16\n1.0\n5.768684 0.000000 0.000000\n0.000000 6.869382 0.000000\n0.000000 0.000000 12.138451\nCa Sb O\n4 8 16\ndirect\n0.368986 0.000000 0.500000 Ca\n0.631014 0.500000 0.000000 Ca\n0.041125 0.000000 0.000000 Ca\n0.958875 0.500000 0.500000 Ca\n0.002247 0.500000 0.208092 Sb\n0.002247 0.500000 0.791908 Sb\n0.997753 0.000000 0.291908 Sb\n0.997753 0.000000 0.708092 Sb\n0.500000 0.250000 0.250000 Sb\n0.500000 0.750000 0.750000 Sb\n0.500000 0.750000 0.250000 Sb\n0.500000 0.250000 0.750000 Sb\n0.343212 0.500000 0.133280 O\n0.343212 0.500000 0.866720 O\n0.656788 0.000000 0.366720 O\n0.656788 0.000000 0.633280 O\n0.677640 0.500000 0.345266 O\n0.677640 0.500000 0.654734 O\n0.322360 0.000000 0.154734 O\n0.322360 0.000000 0.845266 O\n0.167956 0.211358 0.377443 O\n0.167956 0.788642 0.622557 O\n0.832044 0.711358 0.122557 O\n0.832044 0.288642 0.877443 O\n0.832044 0.288642 0.122557 O\n0.832044 0.711358 0.877443 O\n0.167956 0.788642 0.377443 O\n0.167956 0.211358 0.622557 O\n",
"nsites": 28,
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"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 4.7998279710283045,
"density_atomic": 0.0582103679468747,
"volume": 481.01396688565876,
"volume_molar": 10.345477914683627,
"formula_full": "Ca4 Sb8 O16",
"formula_reduced": "Ca(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -174.18284497,
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"updated_at": "2021-11-28T01:38:07.136000Z",
"spacegroup": 59
},
{
"id": "mp-1041741",
"created_at": "2022-09-04T14:39:21.584113Z",
"structure_string": "Mg2 Cu2 P4 O14\n1.0\n-5.442047 0.000000 0.000000\n2.044965 6.061692 0.000000\n-0.151433 -1.061705 -7.425956\nMg Cu P O\n2 2 4 14\ndirect\n0.668407 0.662222 0.352358 Mg\n0.331593 0.337778 0.647642 Mg\n0.727046 0.151513 0.816865 Cu\n0.272954 0.848487 0.183135 Cu\n0.826703 0.681515 0.901434 P\n0.173297 0.318485 0.098566 P\n0.773631 0.205090 0.384697 P\n0.226369 0.794910 0.615303 P\n0.911601 0.702198 0.100374 O\n0.088399 0.297802 0.899626 O\n0.709652 0.855774 0.864468 O\n0.290348 0.144226 0.135532 O\n0.644749 0.443157 0.834636 O\n0.355251 0.556843 0.165364 O\n0.391334 0.644611 0.561750 O\n0.608666 0.355389 0.438250 O\n0.973528 0.217852 0.526284 O\n0.026472 0.782148 0.473716 O\n0.909009 0.294945 0.204838 O\n0.391289 0.040020 0.679452 O\n0.608711 0.959980 0.320548 O\n0.090991 0.705055 0.795162 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.549202623650019,
"density_atomic": 0.08980782017277371,
"volume": 244.96753130936762,
"volume_molar": 6.705586159885085,
"formula_full": "Mg2 Cu2 P4 O14",
"formula_reduced": "MgCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.61428983,
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"updated_at": "2021-11-28T01:34:33.253000Z",
"spacegroup": 2
},
{
"id": "mp-1041737",
"created_at": "2022-09-04T14:39:59.735747Z",
"structure_string": "Zn2 Bi1 W1 O6\n1.0\n5.491815 0.000000 0.000000\n-2.173876 -5.088265 0.000000\n-1.478334 0.497214 -5.451482\nZn Bi W O\n2 1 1 6\ndirect\n0.621869 0.374236 0.878662 Zn\n0.686505 0.851936 0.461955 Zn\n0.024394 0.488459 0.490038 Bi\n0.021685 0.015032 0.993466 W\n0.956871 0.663333 0.118918 O\n0.788734 0.165222 0.748327 O\n0.369552 0.269304 0.097533 O\n0.816411 0.071386 0.218327 O\n0.048034 0.857761 0.689364 O\n0.456860 0.560539 0.607341 O\n",
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"elements": [
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],
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"density": 6.754367633803892,
"density_atomic": 0.06564471951803198,
"volume": 152.3351775043093,
"volume_molar": 9.173838816305363,
"formula_full": "Zn2 Bi1 W1 O6",
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"energy": -66.29144467,
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"updated_at": "2021-11-28T01:34:44.819000Z",
"spacegroup": 1
},
{
"id": "mp-1041735",
"created_at": "2022-09-04T14:45:36.096544Z",
"structure_string": "V12 Zn6 Cu6 O42\n1.0\n8.329245 0.000000 0.000000\n0.000000 10.197382 0.000000\n0.000000 0.702539 10.828957\nV Zn Cu O\n12 6 6 42\ndirect\n0.222246 0.282643 0.840645 V\n0.737236 0.380384 0.830566 V\n0.262764 0.880384 0.830566 V\n0.777754 0.782643 0.840645 V\n0.279527 0.955798 0.526352 V\n0.737236 0.119616 0.169434 V\n0.720473 0.455798 0.526352 V\n0.262764 0.619616 0.169434 V\n0.279527 0.544202 0.473648 V\n0.720473 0.044202 0.473648 V\n0.777754 0.717357 0.159355 V\n0.222246 0.217357 0.159355 V\n0.430674 0.574862 0.873337 Zn\n0.932849 0.750000 0.500000 Zn\n0.430674 0.925138 0.126663 Zn\n0.067151 0.250000 0.500000 Zn\n0.569326 0.425138 0.126663 Zn\n0.569326 0.074862 0.873337 Zn\n0.926946 0.413922 0.195916 Cu\n0.073054 0.586078 0.804084 Cu\n0.432020 0.250000 0.500000 Cu\n0.926946 0.086078 0.804084 Cu\n0.567980 0.750000 0.500000 Cu\n0.073054 0.913922 0.195916 Cu\n0.749233 0.955874 0.812778 O\n0.758448 0.291765 0.164699 O\n0.835820 0.750000 0.000000 O\n0.901063 0.113912 0.490597 O\n0.401808 0.572969 0.061302 O\n0.921715 0.719715 0.744806 O\n0.344141 0.933530 0.685266 O\n0.098937 0.613912 0.490597 O\n0.742156 0.873229 0.513004 O\n0.401808 0.927031 0.938698 O\n0.742156 0.626771 0.486996 O\n0.419617 0.880992 0.439228 O\n0.916035 0.043295 0.151838 O\n0.078285 0.219715 0.744806 O\n0.655859 0.066470 0.314734 O\n0.344141 0.566470 0.314734 O\n0.921715 0.780285 0.255194 O\n0.598192 0.427031 0.938698 O\n0.250767 0.455874 0.812778 O\n0.580383 0.119008 0.560772 O\n0.397874 0.296357 0.179631 O\n0.257844 0.126771 0.486996 O\n0.083965 0.543295 0.151838 O\n0.257844 0.373229 0.513004 O\n0.901063 0.386088 0.509403 O\n0.580383 0.380992 0.439228 O\n0.098937 0.886088 0.509403 O\n0.602126 0.796357 0.179631 O\n0.602126 0.703643 0.820369 O\n0.083965 0.956705 0.848162 O\n0.078285 0.280285 0.255194 O\n0.749233 0.544126 0.187222 O\n0.164180 0.250000 0.000000 O\n0.241552 0.791765 0.164699 O\n0.598192 0.072969 0.061302 O\n0.916035 0.456705 0.848162 O\n0.250767 0.044126 0.187222 O\n0.758448 0.208235 0.835301 O\n0.419617 0.619008 0.560772 O\n0.655859 0.433530 0.685266 O\n0.241552 0.708235 0.835301 O\n0.397874 0.203643 0.820369 O\n",
"nsites": 66,
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"density_atomic": 0.07175678643980049,
"volume": 919.7736308240326,
"volume_molar": 8.392433745694847,
"formula_full": "V12 Zn6 Cu6 O42",
"formula_reduced": "V2ZnCuO7",
"formula_anonymous": "ABC2D7",
"energy": -479.02879798,
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"updated_at": "2021-11-28T01:37:08.631000Z",
"spacegroup": 13
},
{
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}