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{
"id": "mp-2460",
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{
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"structure_string": "Mg2 Zn4\n1.0\n0.000000 3.701113 3.701113\n3.701113 0.000000 3.701113\n3.701113 3.701113 0.000000\nMg Zn\n2 4\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n",
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{
"id": "mp-9675",
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"structure_string": "Cs6 B2 P4\n1.0\n4.915089 4.985535 0.000000\n-4.915089 4.985535 0.000000\n0.000000 3.371095 9.324305\nCs B P\n6 2 4\ndirect\n0.342178 0.657822 0.250000 Cs\n0.657822 0.342178 0.750000 Cs\n0.152952 0.256446 0.021345 Cs\n0.743554 0.847048 0.478655 Cs\n0.847048 0.743554 0.978655 Cs\n0.256446 0.152952 0.521345 Cs\n0.712559 0.287441 0.250000 B\n0.287441 0.712559 0.750000 B\n0.833557 0.402692 0.350349 P\n0.597308 0.166443 0.149651 P\n0.402692 0.833557 0.850349 P\n0.166443 0.597308 0.649651 P\n",
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{
"id": "mp-28962",
"created_at": "2022-09-04T14:46:35.996900Z",
"structure_string": "Ti4 Bi2 O11\n1.0\n1.898471 7.465315 0.000000\n-1.898471 7.465315 0.000000\n0.000000 7.016959 7.555365\nTi Bi O\n4 2 11\ndirect\n0.618798 0.618798 0.468292 Ti\n0.381202 0.381202 0.531708 Ti\n0.660830 0.660830 0.782053 Ti\n0.339170 0.339170 0.217947 Ti\n0.110753 0.110753 0.141905 Bi\n0.889247 0.889247 0.858095 Bi\n0.707387 0.707387 0.951283 O\n0.292613 0.292613 0.048717 O\n0.623475 0.623475 0.647225 O\n0.376525 0.376525 0.352775 O\n0.436923 0.436923 0.667141 O\n0.563077 0.563077 0.332859 O\n0.799070 0.799070 0.241856 O\n0.200930 0.200930 0.758144 O\n0.145776 0.145776 0.429626 O\n0.854224 0.854224 0.570374 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 17,
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"elements": [
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"density": 6.089963914257088,
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"formula_full": "Ti4 Bi2 O11",
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{
"id": "mp-30758",
"created_at": "2022-09-04T14:46:54.563989Z",
"structure_string": "Li2 Mg1 Pb1\n1.0\n0.000000 3.415480 3.415480\n3.415480 0.000000 3.415480\n3.415480 3.415480 0.000000\nLi Mg Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Pb\n",
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"volume": 79.68658867911718,
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"formula_full": "Li2 Mg1 Pb1",
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"updated_at": "2021-11-28T01:37:47.850000Z",
"spacegroup": 225
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{
"id": "mp-682953",
"created_at": "2022-09-04T14:39:35.602991Z",
"structure_string": "Sr6 P8\n1.0\n0.000000 7.186648 8.735256\n2.935523 0.000000 8.735256\n2.935523 7.186648 0.000000\nSr P\n6 8\ndirect\n0.571650 0.093941 0.418929 Sr\n0.912525 0.427657 0.090910 Sr\n0.821842 0.342365 0.680337 Sr\n0.164982 0.675502 0.327009 Sr\n0.508454 0.997020 0.989634 Sr\n0.251375 0.751615 0.750519 Sr\n0.085189 0.416939 0.583004 P\n0.920660 0.577972 0.424272 P\n0.669373 0.336800 0.170097 P\n0.828101 0.167882 0.326893 P\n0.514830 0.828919 0.667012 P\n0.995274 0.656958 0.815729 P\n0.418591 0.732787 0.262795 P\n0.590099 0.250862 0.729578 P\n",
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"density": 3.4849583334573278,
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"volume": 368.5678880250073,
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"formula_full": "Sr6 P8",
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"formula_anonymous": "A3B4",
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{
"id": "mp-1222570",
"created_at": "2022-09-04T14:46:29.765454Z",
"structure_string": "Li2 W6 O18 F2\n1.0\n6.488639 3.745225 0.000000\n-6.488639 3.745225 0.000000\n0.000000 3.721950 7.680404\nLi W O F\n2 6 18 2\ndirect\n0.054738 0.803936 0.500090 Li\n0.803936 0.054738 0.000090 Li\n0.483367 0.232710 0.487302 W\n0.232710 0.483367 0.987302 W\n0.740014 0.489603 0.972458 W\n0.227047 0.978161 0.995262 W\n0.489603 0.740014 0.472458 W\n0.978161 0.227047 0.495262 W\n0.929523 0.387561 0.002008 O\n0.133911 0.175603 0.009491 O\n0.387561 0.929523 0.502008 O\n0.175603 0.133911 0.509491 O\n0.753961 0.931646 0.510502 O\n0.185623 0.507208 0.501607 O\n0.931646 0.753961 0.010502 O\n0.507208 0.185623 0.001607 O\n0.595235 0.343163 0.251885 O\n0.340661 0.091728 0.756459 O\n0.343163 0.595235 0.751885 O\n0.091728 0.340661 0.256459 O\n0.753550 0.289743 0.511108 O\n0.544183 0.507645 0.500712 O\n0.289743 0.753550 0.011108 O\n0.507645 0.544183 0.000712 O\n0.858101 0.609224 0.742706 O\n0.609224 0.858101 0.242706 O\n0.101162 0.848991 0.258411 F\n0.848991 0.101162 0.758411 F\n",
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"formula_full": "Li2 W6 O18 F2",
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{
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"structure_string": "Ca1 Zn2 As2\n1.0\n2.098389 -3.634517 0.000000\n2.098389 3.634517 0.000000\n0.000000 0.000000 7.039917\nCa Zn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.631018 Zn\n0.666667 0.333333 0.368982 Zn\n0.333333 0.666667 0.257648 As\n0.666667 0.333333 0.742352 As\n",
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{
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"structure_string": "Nd4 B16\n1.0\n7.238417 0.000000 0.000000\n0.000000 7.238417 0.000000\n0.000000 0.000000 4.119958\nNd B\n4 16\ndirect\n0.182853 0.682853 0.000000 Nd\n0.682853 0.817147 0.000000 Nd\n0.317147 0.182853 0.000000 Nd\n0.817147 0.317147 0.000000 Nd\n0.911989 0.588011 0.500000 B\n0.588011 0.088011 0.500000 B\n0.411989 0.911989 0.500000 B\n0.088011 0.411989 0.500000 B\n0.038870 0.174220 0.500000 B\n0.174220 0.961130 0.500000 B\n0.825780 0.038870 0.500000 B\n0.961130 0.825780 0.500000 B\n0.461130 0.674220 0.500000 B\n0.538870 0.325780 0.500000 B\n0.674220 0.538870 0.500000 B\n0.325780 0.461130 0.500000 B\n0.000000 0.000000 0.204796 B\n0.500000 0.500000 0.795204 B\n0.000000 0.000000 0.795204 B\n0.500000 0.500000 0.204796 B\n",
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{
"id": "mp-622262",
"created_at": "2022-09-04T14:42:19.159678Z",
"structure_string": "Te24 Mo4 Br12\n1.0\n8.635533 0.000000 0.000000\n3.335150 11.589172 0.000000\n1.743850 1.767516 14.433082\nTe Mo Br\n24 4 12\ndirect\n0.331427 0.348283 0.454991 Te\n0.176148 0.155606 0.056529 Te\n0.463607 0.810462 0.304065 Te\n0.903927 0.198182 0.956297 Te\n0.188418 0.471537 0.106128 Te\n0.354560 0.709542 0.474443 Te\n0.767112 0.956479 0.530556 Te\n0.232888 0.043521 0.469444 Te\n0.784821 0.728563 0.368104 Te\n0.823852 0.844394 0.943471 Te\n0.645440 0.290458 0.525557 Te\n0.969974 0.239858 0.208553 Te\n0.145060 0.427533 0.869388 Te\n0.299495 0.700119 0.896701 Te\n0.811582 0.528463 0.893872 Te\n0.536393 0.189538 0.695935 Te\n0.700505 0.299881 0.103299 Te\n0.635971 0.062217 0.365606 Te\n0.854940 0.572467 0.130612 Te\n0.364029 0.937783 0.634394 Te\n0.096073 0.801818 0.043703 Te\n0.215179 0.271437 0.631896 Te\n0.668573 0.651717 0.545009 Te\n0.030026 0.760142 0.791447 Te\n0.026584 0.616758 0.965282 Mo\n0.973416 0.383242 0.034718 Mo\n0.529225 0.882919 0.467396 Mo\n0.470775 0.117081 0.532604 Mo\n0.498094 0.333818 0.925907 Br\n0.021613 0.373280 0.402344 Br\n0.501906 0.666182 0.074093 Br\n0.868178 0.111508 0.719522 Br\n0.617823 0.395803 0.301101 Br\n0.382177 0.604197 0.698899 Br\n0.131822 0.888492 0.280478 Br\n0.355145 0.167691 0.231620 Br\n0.254153 0.100767 0.847831 Br\n0.644855 0.832309 0.768380 Br\n0.978387 0.626720 0.597656 Br\n0.745847 0.899233 0.152169 Br\n",
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{
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{
"id": "mp-16044",
"created_at": "2022-09-04T14:46:12.288897Z",
"structure_string": "Ca1 As4 Rh6\n1.0\n3.648659 -6.319663 0.000000\n3.648659 6.319663 0.000000\n0.000000 0.000000 3.815920\nCa As Rh\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.811134 0.188866 0.500000 As\n0.377732 0.188866 0.500000 As\n0.333333 0.666667 0.000000 As\n0.811134 0.622268 0.500000 As\n0.199671 0.800329 0.500000 Rh\n0.199671 0.399342 0.500000 Rh\n0.534820 0.069641 0.000000 Rh\n0.930359 0.465180 0.000000 Rh\n0.534820 0.465180 0.000000 Rh\n0.600658 0.800329 0.500000 Rh\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ca",
"As",
"Rh"
],
"chemical_system": "As-Ca-Rh",
"density": 9.032212662299827,
"density_atomic": 0.06250809044191215,
"volume": 175.97722026434545,
"volume_molar": 9.63417809986739,
"formula_full": "Ca1 As4 Rh6",
"formula_reduced": "Ca(As2Rh3)2",
"formula_anonymous": "AB4C6",
"energy": -71.98674118,
"energy_per_atom": -6.544249198181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.98674118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.010000Z",
"spacegroup": 187
}
]
}