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{
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{
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{
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"structure_string": "Cu3 C3 O9\n1.0\n8.105770 0.005992 0.000000\n-4.047665 7.021586 0.000000\n0.000000 0.000000 3.258269\nCu C O\n3 3 9\ndirect\n0.010984 0.367058 0.000000 Cu\n0.355501 0.987700 0.000000 Cu\n0.631937 0.644335 0.000000 Cu\n0.333014 0.666542 0.500000 C\n0.000093 0.999919 0.000000 C\n0.666694 0.333337 0.000000 C\n0.091739 0.908027 0.000000 O\n0.152369 0.543420 0.500000 O\n0.391507 0.848599 0.500000 O\n0.091612 0.183753 0.000000 O\n0.457574 0.609356 0.500000 O\n0.816394 0.908225 0.000000 O\n0.484430 0.262459 0.000000 O\n0.778570 0.515710 0.000000 O\n0.737586 0.221568 0.000000 O\n",
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{
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{
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"updated_at": "2021-11-28T01:40:06.575000Z",
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{
"id": "mp-1009079",
"created_at": "2022-09-04T14:48:13.935647Z",
"structure_string": "Cr1 Te1\n1.0\n0.000000 2.860465 2.860465\n2.860465 0.000000 2.860465\n2.860465 2.860465 0.000000\nCr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Te\n",
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"density": 6.37097775568267,
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"updated_at": "2021-11-28T01:38:39.128000Z",
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{
"id": "mp-1218362",
"created_at": "2022-09-04T14:48:13.959114Z",
"structure_string": "Sr1 Ca3 Si4\n1.0\n3.950932 0.000000 0.000000\n0.000000 4.612522 0.000000\n0.000000 0.000000 10.866240\nSr Ca Si\n1 3 4\ndirect\n0.000000 0.500000 0.140865 Sr\n0.000000 0.000000 0.638505 Ca\n0.500000 0.000000 0.366794 Ca\n0.500000 0.500000 0.859695 Ca\n0.000000 0.500000 0.436324 Si\n0.000000 0.000000 0.926916 Si\n0.500000 0.000000 0.060459 Si\n0.500000 0.500000 0.570442 Si\n",
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{
"id": "mp-978533",
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"structure_string": "Si1 Hg3\n1.0\n-2.158251 2.158251 4.975199\n2.158251 -2.158251 4.975199\n2.158251 2.158251 -4.975199\nSi Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
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{
"id": "mp-761088",
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"structure_string": "Mn12 O7 F17\n1.0\n4.781202 0.000000 0.000000\n-0.253422 5.719020 0.000000\n-0.084236 -0.029741 16.002242\nMn O F\n12 7 17\ndirect\n0.019092 0.823918 0.581352 Mn\n0.012892 0.163300 0.758752 Mn\n0.994004 0.844911 0.920785 Mn\n0.047455 0.828821 0.243521 Mn\n0.019751 0.167165 0.425048 Mn\n0.013444 0.159902 0.090797 Mn\n0.479164 0.662916 0.423214 Mn\n0.506805 0.650204 0.079854 Mn\n0.524817 0.666401 0.738565 Mn\n0.489907 0.350266 0.915939 Mn\n0.492512 0.346723 0.581019 Mn\n0.486536 0.345049 0.244853 Mn\n0.220570 0.115698 0.869528 O\n0.233813 0.103005 0.533545 O\n0.235700 0.112618 0.193651 O\n0.263718 0.595377 0.526271 O\n0.299622 0.602241 0.185394 O\n0.709965 0.618183 0.971593 O\n0.736340 0.604461 0.629858 O\n0.217285 0.887575 0.697503 F\n0.229313 0.892990 0.360665 F\n0.222327 0.878746 0.028940 F\n0.255701 0.613058 0.855656 F\n0.269614 0.385188 0.694406 F\n0.262064 0.399982 0.355961 F\n0.264934 0.384478 0.023329 F\n0.717625 0.385344 0.808697 F\n0.719711 0.385959 0.466731 F\n0.744066 0.392769 0.136456 F\n0.733222 0.616128 0.303792 F\n0.764131 0.888317 0.812992 F\n0.767828 0.889860 0.473100 F\n0.758841 0.110989 0.643417 F\n0.760440 0.118698 0.980949 F\n0.767429 0.882129 0.139033 F\n0.759364 0.126630 0.304832 F\n",
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{
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"structure_string": "Ca16 V16 N32\n1.0\n5.541846 0.000000 0.000000\n0.000000 10.797415 0.000000\n0.000000 0.000000 14.885602\nCa V N\n16 16 32\ndirect\n0.731987 0.998935 0.434103 Ca\n0.231987 0.501065 0.565897 Ca\n0.268013 0.498935 0.065897 Ca\n0.768013 0.001065 0.934103 Ca\n0.268013 0.001065 0.565897 Ca\n0.768013 0.498935 0.434103 Ca\n0.731987 0.501065 0.934103 Ca\n0.231987 0.998935 0.065897 Ca\n0.884964 0.280860 0.309106 Ca\n0.384964 0.219140 0.690894 Ca\n0.115036 0.780860 0.190894 Ca\n0.615036 0.719140 0.809106 Ca\n0.115036 0.719140 0.690894 Ca\n0.615036 0.780860 0.309106 Ca\n0.884964 0.219140 0.809106 Ca\n0.384964 0.280860 0.190894 Ca\n0.718730 0.015536 0.186887 V\n0.218730 0.484464 0.813113 V\n0.281270 0.515536 0.313113 V\n0.781270 0.984464 0.686887 V\n0.281270 0.984464 0.813113 V\n0.781270 0.515536 0.186887 V\n0.718730 0.484464 0.686887 V\n0.218730 0.015536 0.313113 V\n0.837346 0.271524 0.060944 V\n0.337346 0.228476 0.939056 V\n0.162654 0.771524 0.439056 V\n0.662654 0.728476 0.560944 V\n0.162654 0.728476 0.939056 V\n0.662654 0.771524 0.060944 V\n0.837346 0.228476 0.560944 V\n0.337346 0.271524 0.439056 V\n0.595972 0.462839 0.284332 N\n0.095972 0.037161 0.715668 N\n0.404028 0.962839 0.215668 N\n0.904028 0.537161 0.784332 N\n0.404028 0.537161 0.715668 N\n0.904028 0.962839 0.284332 N\n0.595972 0.037161 0.784332 N\n0.095972 0.462839 0.215668 N\n0.677145 0.278303 0.456576 N\n0.177145 0.221697 0.543424 N\n0.322855 0.778303 0.043424 N\n0.822855 0.721697 0.956576 N\n0.322855 0.721697 0.543424 N\n0.822855 0.778303 0.456576 N\n0.677145 0.221697 0.956576 N\n0.177145 0.278303 0.043424 N\n0.689692 0.429362 0.084270 N\n0.189692 0.070638 0.915730 N\n0.310308 0.929362 0.415730 N\n0.810308 0.570638 0.584270 N\n0.310308 0.570638 0.915730 N\n0.810308 0.929362 0.084270 N\n0.689692 0.070638 0.584270 N\n0.189692 0.429362 0.415730 N\n0.762106 0.182090 0.167287 N\n0.262106 0.317910 0.832713 N\n0.237894 0.682090 0.332713 N\n0.737894 0.817910 0.667287 N\n0.237894 0.817910 0.832713 N\n0.737894 0.682090 0.167287 N\n0.762106 0.317910 0.667287 N\n0.262106 0.182090 0.332713 N\n",
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.24066543,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:40:08.037000Z",
"spacegroup": 174
},
{
"id": "mp-818175",
"created_at": "2022-09-04T14:48:13.990153Z",
"structure_string": "V2 P2 O8 F2\n1.0\n5.215077 0.000000 0.000000\n-0.546037 5.180314 0.000000\n-2.217087 -2.610194 6.508079\nV P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.906319 0.589714 0.761589 P\n0.093681 0.410286 0.238411 P\n0.019149 0.582105 0.116634 O\n0.548956 0.666439 0.087422 O\n0.861852 0.385734 0.399431 O\n0.932305 0.981921 0.347181 O\n0.451044 0.333561 0.912578 O\n0.138148 0.614266 0.600569 O\n0.067695 0.018079 0.652819 O\n0.980851 0.417895 0.883366 O\n0.622418 0.790990 0.264549 F\n0.377582 0.209010 0.735451 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"V",
"P",
"O",
"F"
],
"chemical_system": "F-O-P-V",
"density": 3.1150124775775914,
"density_atomic": 0.07962664354677407,
"volume": 175.82054669648556,
"volume_molar": 7.562972005045637,
"formula_full": "V2 P2 O8 F2",
"formula_reduced": "VPO4F",
"formula_anonymous": "ABCD4",
"energy": -59.54698106000001,
"energy_per_atom": -4.2533557900000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:41.655000Z",
"spacegroup": 2
}
]
}