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{
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{
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{
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"nsites": 10,
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"density": 11.705547388888668,
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{
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"created_at": "2022-09-04T14:40:55.454107Z",
"structure_string": "Ti4 Co4 N8\n1.0\n5.752876 0.000000 0.000000\n0.000000 6.837980 0.000000\n0.000000 0.000000 4.121379\nTi Co N\n4 4 8\ndirect\n0.614888 0.377512 0.937499 Ti\n0.385112 0.622488 0.437499 Ti\n0.885112 0.877512 0.437499 Ti\n0.114888 0.122488 0.937499 Ti\n0.562792 0.843706 0.937501 Co\n0.437208 0.156294 0.437501 Co\n0.937208 0.343706 0.437501 Co\n0.062792 0.656294 0.937501 Co\n0.605954 0.395674 0.437499 N\n0.394046 0.604326 0.937499 N\n0.894046 0.895674 0.937499 N\n0.105954 0.104326 0.437499 N\n0.541452 0.878337 0.437500 N\n0.458548 0.121663 0.937500 N\n0.958548 0.378337 0.937500 N\n0.041452 0.621663 0.437500 N\n",
"nsites": 16,
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{
"id": "mp-1180177",
"created_at": "2022-09-04T14:40:53.040687Z",
"structure_string": "Mn4 N4 Cl12\n1.0\n4.683368 -4.711486 0.000000\n4.683368 4.711486 0.000000\n0.000000 0.000000 9.495138\nMn N Cl\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.986159 0.013841 0.250000 N\n0.013841 0.986159 0.750000 N\n0.486082 0.513918 0.250000 N\n0.513917 0.486082 0.750000 N\n0.519874 0.017172 0.250000 Cl\n0.017172 0.519874 0.750000 Cl\n0.480126 0.982828 0.750000 Cl\n0.982828 0.480126 0.250000 Cl\n0.704213 0.704213 0.500000 Cl\n0.704213 0.704213 0.000000 Cl\n0.295787 0.295787 0.500000 Cl\n0.295787 0.295787 0.000000 Cl\n0.791939 0.208061 0.518072 Cl\n0.208061 0.791939 0.481928 Cl\n0.791939 0.208061 0.981928 Cl\n0.208061 0.791939 0.018072 Cl\n",
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"density": 2.7787713779974292,
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"volume": 419.0322664163466,
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"formula_full": "Mn4 N4 Cl12",
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"updated_at": "2021-11-28T01:34:56.784000Z",
"spacegroup": 63
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{
"id": "mp-861483",
"created_at": "2022-09-04T14:40:26.496095Z",
"structure_string": "Pr2 Ir1 Pd1\n1.0\n0.000000 3.608180 3.608180\n3.608180 0.000000 3.608180\n3.608180 3.608180 0.000000\nPr Ir Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "Pr2 Ir1 Pd1",
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{
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"created_at": "2022-09-04T14:40:00.649453Z",
"structure_string": "Er5 Mg1\n1.0\n5.788169 -3.038010 0.000000\n5.788169 3.038010 0.000000\n4.193623 0.000000 5.014572\nEr Mg\n5 1\ndirect\n0.500000 0.162570 0.837430 Er\n0.162570 0.837430 0.500000 Er\n0.837430 0.500000 0.162570 Er\n0.332181 0.332181 0.332181 Er\n0.667819 0.667819 0.667819 Er\n0.000000 0.000000 0.000000 Mg\n",
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{
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"created_at": "2022-09-04T14:40:29.165623Z",
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{
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"structure_string": "Ce2 Ga2\n1.0\n2.210226 -5.566600 0.000000\n2.210226 5.566600 0.000000\n0.000000 0.000000 4.134524\nCe Ga\n2 2\ndirect\n0.857529 0.142471 0.250000 Ce\n0.142471 0.857529 0.750000 Ce\n0.572079 0.427921 0.250000 Ga\n0.427921 0.572079 0.750000 Ga\n",
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{
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{
"id": "mp-1103508",
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"structure_string": "Sr3 Mg1 Ta2 O9\n1.0\n2.860130 -4.953890 0.000000\n2.860130 4.953890 0.000000\n0.000000 0.000000 7.032658\nSr Mg Ta O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.326284 Sr\n0.333333 0.666667 0.673716 Sr\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.818938 Ta\n0.333333 0.666667 0.181062 Ta\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.831496 0.662991 0.672946 O\n0.831496 0.168504 0.672946 O\n0.337009 0.168504 0.672946 O\n0.168504 0.337009 0.327054 O\n0.168504 0.831496 0.327054 O\n0.662991 0.831496 0.327054 O\n",
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{
"id": "mp-759065",
"created_at": "2022-09-04T14:40:36.158369Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n8.759540 0.000000 0.000000\n0.000000 8.823000 0.000000\n0.000000 0.000000 12.229205\nLi V P O\n12 8 12 48\ndirect\n0.530646 0.979961 0.820076 Li\n0.530646 0.020039 0.179924 Li\n0.469354 0.520039 0.320076 Li\n0.469354 0.479961 0.679924 Li\n0.197081 0.324571 0.787365 Li\n0.197081 0.675429 0.212635 Li\n0.052794 0.984134 0.683268 Li\n0.052794 0.015866 0.316732 Li\n0.947206 0.484134 0.816732 Li\n0.947206 0.515866 0.183268 Li\n0.802919 0.824571 0.712635 Li\n0.802919 0.175429 0.287365 Li\n0.496569 0.791697 0.614123 V\n0.496569 0.208303 0.385877 V\n0.503431 0.291697 0.885877 V\n0.503431 0.708303 0.114123 V\n0.008221 0.792910 0.888687 V\n0.008221 0.207090 0.111313 V\n0.991779 0.292910 0.611313 V\n0.991779 0.707090 0.388687 V\n0.705111 0.500000 0.500000 P\n0.644845 0.647730 0.853686 P\n0.644845 0.352270 0.146314 P\n0.355155 0.147730 0.646314 P\n0.355155 0.852270 0.353686 P\n0.294889 0.000000 0.000000 P\n0.204718 0.500000 0.000000 P\n0.143658 0.645634 0.647451 P\n0.143658 0.354366 0.352549 P\n0.856342 0.854366 0.147451 P\n0.856342 0.145634 0.852549 P\n0.795282 0.000000 0.500000 P\n0.699793 0.106061 0.425652 O\n0.699793 0.893939 0.574348 O\n0.680587 0.153598 0.837691 O\n0.680587 0.846402 0.162309 O\n0.598068 0.685501 0.969417 O\n0.598068 0.314499 0.030583 O\n0.589657 0.489178 0.818728 O\n0.589657 0.510822 0.181272 O\n0.600131 0.591861 0.577604 O\n0.600131 0.408139 0.422396 O\n0.583459 0.773227 0.772971 O\n0.583459 0.226773 0.227029 O\n0.416541 0.273227 0.727029 O\n0.416541 0.726773 0.272971 O\n0.399869 0.091861 0.922396 O\n0.399869 0.908139 0.077604 O\n0.410343 0.010822 0.318728 O\n0.410343 0.989178 0.681272 O\n0.401932 0.185501 0.530583 O\n0.401932 0.814499 0.469417 O\n0.319413 0.346402 0.337691 O\n0.319413 0.653598 0.662309 O\n0.300207 0.393939 0.925652 O\n0.300207 0.606061 0.074348 O\n0.197000 0.103257 0.072959 O\n0.197000 0.896743 0.927041 O\n0.178762 0.158160 0.662457 O\n0.178762 0.841840 0.337543 O\n0.094925 0.674934 0.529812 O\n0.094925 0.325066 0.470188 O\n0.093256 0.483789 0.686468 O\n0.093256 0.516211 0.313532 O\n0.098226 0.587465 0.920804 O\n0.098226 0.412535 0.079196 O\n0.063184 0.767429 0.721020 O\n0.063184 0.232571 0.278980 O\n0.936816 0.267429 0.778980 O\n0.936816 0.732571 0.221020 O\n0.901774 0.087465 0.579196 O\n0.901774 0.912535 0.420804 O\n0.906744 0.983789 0.813532 O\n0.906744 0.016211 0.186468 O\n0.905075 0.174934 0.970188 O\n0.905075 0.825066 0.029812 O\n0.821238 0.341840 0.162457 O\n0.821238 0.658160 0.837543 O\n0.803000 0.396743 0.572959 O\n0.803000 0.603257 0.427041 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.864632141769338,
"density_atomic": 0.08464361095943089,
"volume": 945.139262056571,
"volume_molar": 7.114702092383997,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -615.93290804,
"energy_per_atom": -7.699161350500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.35690804,
"band_gap": 1.8559,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0008899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.771000Z",
"spacegroup": 18
}
]
}