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{
"id": "mp-1407092",
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"structure_string": "Zn1 Mo1 F6\n1.0\n4.996511 -2.720033 0.000000\n4.996511 2.720033 0.000000\n3.515762 0.000000 4.472485\nZn Mo F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.662681 0.844227 0.243292 F\n0.844227 0.243292 0.662681 F\n0.756708 0.337319 0.155773 F\n0.155773 0.756708 0.337319 F\n0.337319 0.155773 0.756708 F\n0.243292 0.662681 0.844227 F\n",
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{
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"structure_string": "Eu1 Zn2 Ge2\n1.0\n-2.171619 2.171619 5.357660\n2.171619 -2.171619 5.357660\n2.171619 2.171619 -5.357660\nEu Zn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.618430 0.618430 0.000000 Ge\n0.381570 0.381570 0.000000 Ge\n",
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{
"id": "mp-703865",
"created_at": "2022-09-04T14:43:16.114364Z",
"structure_string": "Rb4 Nb4 P4 S22\n1.0\n7.147721 0.000000 0.000000\n0.000000 7.134920 0.000000\n0.000000 2.821889 18.671610\nRb Nb P S\n4 4 4 22\ndirect\n0.751654 0.741862 0.995564 Rb\n0.243342 0.253425 0.003350 Rb\n0.752093 0.779111 0.506857 Rb\n0.252373 0.229327 0.494611 Rb\n0.048733 0.296156 0.754800 Nb\n0.551778 0.697860 0.246932 Nb\n0.946604 0.692378 0.243851 Nb\n0.454771 0.308066 0.754271 Nb\n0.749393 0.309527 0.890220 P\n0.755284 0.209800 0.627977 P\n0.252718 0.686259 0.105249 P\n0.256527 0.791550 0.372618 P\n0.255008 0.599231 0.730859 S\n0.253266 0.736957 0.478676 S\n0.478709 0.525805 0.143642 S\n0.755310 0.939190 0.188321 S\n0.244953 0.765283 0.002580 S\n0.251589 0.437891 0.651401 S\n0.749991 0.553971 0.345858 S\n0.747861 0.223194 0.997742 S\n0.749688 0.456810 0.673412 S\n0.249672 0.884709 0.176089 S\n0.252284 0.064620 0.810223 S\n0.990271 0.062211 0.667568 S\n0.018187 0.514206 0.142667 S\n0.751546 0.394708 0.266099 S\n0.756108 0.265230 0.519826 S\n0.512342 0.060182 0.664938 S\n0.980299 0.473530 0.857287 S\n0.520643 0.473874 0.859108 S\n0.011920 0.943350 0.332051 S\n0.751544 0.114288 0.826255 S\n0.244907 0.549515 0.322571 S\n0.477259 0.940758 0.333692 S\n",
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"formula_full": "Rb4 Nb4 P4 S22",
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"energy": -194.2043451,
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"spacegroup": 1
},
{
"id": "mp-1330266",
"created_at": "2022-09-04T14:43:16.136022Z",
"structure_string": "Zn6 Bi4 O14\n1.0\n2.833061 -10.017821 0.000000\n2.833061 10.017821 0.000000\n0.000000 0.000000 5.559051\nZn Bi O\n6 4 14\ndirect\n0.738427 0.738427 0.254565 Zn\n0.261573 0.261573 0.754565 Zn\n0.005363 0.585151 0.216977 Zn\n0.994637 0.414849 0.716977 Zn\n0.585151 0.005363 0.216977 Zn\n0.414849 0.994637 0.716977 Zn\n0.155295 0.364988 0.245345 Bi\n0.844705 0.635012 0.745345 Bi\n0.635012 0.844705 0.745345 Bi\n0.364988 0.155295 0.245345 Bi\n0.338676 0.923052 0.354308 O\n0.661324 0.076948 0.854308 O\n0.076948 0.661324 0.854308 O\n0.923052 0.338676 0.354308 O\n0.547979 0.255865 0.908156 O\n0.452021 0.744135 0.408156 O\n0.744135 0.452021 0.408156 O\n0.255865 0.547979 0.908156 O\n0.985243 0.836452 0.090025 O\n0.014757 0.163548 0.590025 O\n0.399159 0.399159 0.095814 O\n0.600841 0.600841 0.595814 O\n0.836452 0.985243 0.090025 O\n0.163548 0.014757 0.590025 O\n",
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"density_atomic": 0.07605913722052281,
"volume": 315.5439422145345,
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"formula_full": "Zn6 Bi4 O14",
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"updated_at": "2021-11-28T01:36:10.375000Z",
"spacegroup": 36
},
{
"id": "mp-1286204",
"created_at": "2022-09-04T14:43:16.150122Z",
"structure_string": "Ca1 Mn4 Cu3 O12\n1.0\n6.015670 -0.032986 -2.215935\n2.951813 5.242475 2.139059\n-0.079102 0.043123 6.424291\nCa Mn Cu O\n1 4 3 12\ndirect\n0.000094 0.999944 0.999950 Ca\n0.000055 0.000009 0.499999 Mn\n0.500016 0.499958 0.500017 Mn\n0.000011 0.499965 0.000071 Mn\n0.500047 0.999963 0.000034 Mn\n0.000332 0.499884 0.500079 Cu\n0.499724 0.500140 0.999890 Cu\n0.499922 0.000175 0.499945 Cu\n0.702976 0.817097 0.859881 O\n0.314201 0.823590 0.479908 O\n0.685719 0.176303 0.520084 O\n0.862104 0.314316 0.173289 O\n0.831929 0.473565 0.694471 O\n0.168084 0.526352 0.305631 O\n0.515525 0.317318 0.820524 O\n0.823664 0.868482 0.305806 O\n0.297102 0.182766 0.140283 O\n0.484287 0.682838 0.179399 O\n0.137847 0.685790 0.826683 O\n0.176358 0.131548 0.694057 O\n",
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"elements": [
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"volume": 201.47807095081941,
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"formula_full": "Ca1 Mn4 Cu3 O12",
"formula_reduced": "CaMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -144.71487901,
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{
"id": "mp-1202718",
"created_at": "2022-09-04T14:43:16.090699Z",
"structure_string": "Th2 P8 O24\n1.0\n4.070139 5.779283 0.000000\n-4.070139 5.779283 0.000000\n0.000000 1.265667 12.675825\nTh P O\n2 8 24\ndirect\n0.520408 0.479592 0.750000 Th\n0.479592 0.520408 0.250000 Th\n0.373074 0.838491 0.986333 P\n0.161509 0.626926 0.513667 P\n0.626926 0.161509 0.013667 P\n0.838491 0.373074 0.486333 P\n0.962985 0.630156 0.804389 P\n0.369844 0.037015 0.695611 P\n0.037015 0.369844 0.195611 P\n0.630156 0.962985 0.304389 P\n0.289827 0.058720 0.964944 O\n0.941280 0.710173 0.535056 O\n0.710173 0.941280 0.035056 O\n0.058720 0.289827 0.464944 O\n0.879411 0.849666 0.807942 O\n0.150334 0.120589 0.692058 O\n0.120589 0.150334 0.192058 O\n0.849666 0.879411 0.307942 O\n0.434871 0.701044 0.897200 O\n0.298956 0.565129 0.602800 O\n0.565129 0.298956 0.102800 O\n0.701044 0.434871 0.397200 O\n0.613699 0.260787 0.905096 O\n0.739213 0.386301 0.594904 O\n0.386301 0.739213 0.094904 O\n0.260787 0.613699 0.405096 O\n0.182469 0.514893 0.819082 O\n0.485107 0.817531 0.680918 O\n0.817531 0.485107 0.180918 O\n0.514893 0.182469 0.319082 O\n0.835496 0.501678 0.791705 O\n0.498322 0.164504 0.708295 O\n0.164504 0.498322 0.208295 O\n0.501678 0.835496 0.291705 O\n",
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],
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"formula_full": "Th2 P8 O24",
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"spacegroup": 15
},
{
"id": "mp-1388705",
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"structure_string": "Mn4 Zn2 O8\n1.0\n0.000000 4.298090 4.298090\n4.298090 0.000000 4.298090\n4.298090 4.298090 0.000000\nMn Zn O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.625000 0.125000 Mn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.885876 0.342372 0.885876 O\n0.364124 0.364124 0.907628 O\n0.364124 0.364124 0.364124 O\n0.907628 0.364124 0.364124 O\n0.885876 0.885876 0.885876 O\n0.342372 0.885876 0.885876 O\n0.364124 0.907628 0.364124 O\n0.885876 0.885876 0.342372 O\n",
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"formula_full": "Mn4 Zn2 O8",
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{
"id": "mp-726661",
"created_at": "2022-09-04T14:43:16.094562Z",
"structure_string": "Ca4 P4 O16\n1.0\n6.767224 0.000000 0.000000\n-0.018333 6.975862 0.000000\n-1.213878 -1.186551 6.817848\nCa P O\n4 4 16\ndirect\n0.425344 0.312534 0.259817 Ca\n0.574656 0.687466 0.740183 Ca\n0.847912 0.177587 0.661653 Ca\n0.152088 0.822413 0.338347 Ca\n0.387692 0.196831 0.716538 P\n0.612308 0.803169 0.283462 P\n0.944911 0.298656 0.209456 P\n0.055089 0.701344 0.790544 P\n0.350646 0.287616 0.922195 O\n0.649354 0.712384 0.077805 O\n0.491674 0.343894 0.620071 O\n0.508326 0.656106 0.379929 O\n0.181578 0.126312 0.587135 O\n0.818422 0.873688 0.412865 O\n0.528992 0.022973 0.727945 O\n0.471008 0.977027 0.272055 O\n0.836119 0.292456 0.997703 O\n0.163881 0.707544 0.002297 O\n0.091195 0.476634 0.274340 O\n0.908805 0.523366 0.725660 O\n0.079917 0.117487 0.206932 O\n0.920083 0.882513 0.793068 O\n0.790471 0.295259 0.345681 O\n0.209529 0.704741 0.654319 O\n",
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"formula_full": "Ca4 P4 O16",
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{
"id": "mp-1192710",
"created_at": "2022-09-04T14:43:16.096519Z",
"structure_string": "Ni4 Cl8 O16\n1.0\n7.693947 0.000000 0.000000\n0.000000 5.209352 0.000000\n0.000000 4.288596 10.781677\nNi Cl O\n4 8 16\ndirect\n0.663653 0.724367 0.760180 Ni\n0.836347 0.724367 0.260180 Ni\n0.336347 0.275633 0.239820 Ni\n0.163653 0.275633 0.739820 Ni\n0.876946 0.793109 0.618424 Cl\n0.623054 0.793109 0.118424 Cl\n0.123054 0.206891 0.381576 Cl\n0.376946 0.206891 0.881576 Cl\n0.821269 0.437596 0.922216 Cl\n0.678731 0.437596 0.422216 Cl\n0.178731 0.562404 0.077784 Cl\n0.321269 0.562404 0.577784 Cl\n0.735758 0.026708 0.797622 O\n0.764242 0.026708 0.297622 O\n0.264242 0.973292 0.202378 O\n0.235758 0.973292 0.702378 O\n0.589426 0.424310 0.719921 O\n0.910574 0.424310 0.219921 O\n0.410574 0.575690 0.280079 O\n0.089426 0.575690 0.780079 O\n0.512205 0.947535 0.644784 O\n0.987795 0.947535 0.144784 O\n0.487795 0.052465 0.355216 O\n0.012205 0.052465 0.855216 O\n0.465072 0.689385 0.853715 O\n0.034928 0.689385 0.353715 O\n0.534928 0.310615 0.146285 O\n0.965072 0.310615 0.646285 O\n",
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{
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{
"id": "mp-1223801",
"created_at": "2022-09-04T14:43:16.104066Z",
"structure_string": "La2 Mn3 Cu1 Ge4\n1.0\n4.145936 0.000000 0.000000\n0.000000 4.145936 0.000000\n0.000000 0.000000 10.808305\nLa Mn Cu Ge\n2 3 1 4\ndirect\n0.500000 0.000000 0.750718 La\n0.000000 0.500000 0.249282 La\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.871895 Ge\n0.500000 0.000000 0.376442 Ge\n0.500000 0.000000 0.128105 Ge\n0.000000 0.500000 0.623558 Ge\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Mn",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-La-Mn",
"density": 7.121280210330403,
"density_atomic": 0.05382663382727021,
"volume": 185.78163427588697,
"volume_molar": 11.188031522322321,
"formula_full": "La2 Mn3 Cu1 Ge4",
"formula_reduced": "La2Mn3CuGe4",
"formula_anonymous": "AB2C3D4",
"energy": -64.67092049,
"energy_per_atom": -6.467092049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.67092049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8149365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.501000Z",
"spacegroup": 115
},
{
"id": "mp-1192111",
"created_at": "2022-09-04T14:43:16.118341Z",
"structure_string": "Li2 Er2 W4 O16\n1.0\n5.889042 0.000000 0.000000\n0.000000 5.088371 0.000000\n0.000000 4.374457 10.046385\nLi Er W O\n2 2 4 16\ndirect\n0.247064 0.500000 0.750000 Li\n0.752936 0.500000 0.250000 Li\n0.685241 0.000000 0.750000 Er\n0.314759 0.000000 0.250000 Er\n0.176811 0.235586 0.513914 W\n0.823189 0.764414 0.486086 W\n0.176811 0.764414 0.986086 W\n0.823189 0.235586 0.013914 W\n0.627646 0.788988 0.609924 O\n0.372354 0.211012 0.390076 O\n0.627646 0.211012 0.890076 O\n0.372354 0.788988 0.109924 O\n0.372642 0.270426 0.635962 O\n0.627358 0.729574 0.364038 O\n0.372642 0.729574 0.864038 O\n0.627358 0.270426 0.135962 O\n0.084834 0.850032 0.612326 O\n0.915166 0.149968 0.387674 O\n0.084834 0.149968 0.887674 O\n0.915166 0.850032 0.112326 O\n0.890034 0.350152 0.597594 O\n0.109966 0.649848 0.402406 O\n0.890034 0.649848 0.902406 O\n0.109966 0.350152 0.097594 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Er",
"W",
"O"
],
"chemical_system": "Er-Li-O-W",
"density": 7.389920309014244,
"density_atomic": 0.07972196669728178,
"volume": 301.04626107798106,
"volume_molar": 7.553928997847131,
"formula_full": "Li2 Er2 W4 O16",
"formula_reduced": "LiEr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -208.03035147,
"energy_per_atom": -8.66793131125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.28635147,
"band_gap": 3.7954,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.238000Z",
"spacegroup": 13
}
]
}