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{
"id": "mp-1211003",
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{
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"structure_string": "Ta4 Cr4 Co4\n1.0\n2.408596 -4.102570 0.000000\n2.408596 4.102570 0.000000\n0.000000 0.000000 8.002144\nTa Cr Co\n4 4 4\ndirect\n0.669105 0.330895 0.316373 Ta\n0.335580 0.664420 0.189362 Ta\n0.335580 0.664420 0.810638 Ta\n0.669105 0.330895 0.683627 Ta\n0.169667 0.830333 0.500000 Cr\n0.342442 0.170627 0.000000 Cr\n0.829373 0.657558 0.000000 Cr\n0.827655 0.172345 0.000000 Cr\n0.999414 0.000586 0.255583 Co\n0.999414 0.000586 0.744417 Co\n0.658121 0.835264 0.500000 Co\n0.164736 0.341879 0.500000 Co\n",
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},
{
"id": "mp-568936",
"created_at": "2022-09-04T14:41:33.076615Z",
"structure_string": "Ag8 Se4\n1.0\n4.497481 0.000000 0.000000\n0.000000 7.113255 0.000000\n0.000000 0.000000 7.670682\nAg Se\n8 4\ndirect\n0.022006 0.226464 0.864601 Ag\n0.654542 0.884948 0.952441 Ag\n0.477994 0.773536 0.364601 Ag\n0.154542 0.615052 0.047559 Ag\n0.845458 0.115052 0.452441 Ag\n0.977994 0.726464 0.635399 Ag\n0.345458 0.384948 0.547559 Ag\n0.522006 0.273536 0.135399 Ag\n0.878799 0.496773 0.345555 Se\n0.121201 0.996773 0.154445 Se\n0.378799 0.003227 0.654445 Se\n0.621201 0.503227 0.845555 Se\n",
"nsites": 12,
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"volume": 245.39838140504548,
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"formula_full": "Ag8 Se4",
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},
{
"id": "mp-1139",
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{
"id": "mp-26871",
"created_at": "2022-09-04T14:41:33.091483Z",
"structure_string": "Li2 Sn3 P4 O14\n1.0\n6.318134 0.000000 0.000000\n-3.028662 6.944102 0.000000\n-1.106652 -2.527190 7.532876\nLi Sn P O\n2 3 4 14\ndirect\n0.284841 0.961889 0.695210 Li\n0.715159 0.038111 0.304790 Li\n0.000000 0.000000 0.000000 Sn\n0.308791 0.525326 0.299008 Sn\n0.691209 0.474674 0.700992 Sn\n0.090857 0.265569 0.665431 P\n0.352101 0.693755 0.931782 P\n0.647899 0.306245 0.068218 P\n0.909143 0.734431 0.334569 P\n0.575183 0.719465 0.862841 O\n0.302472 0.331735 0.578596 O\n0.404273 0.738326 0.134851 O\n0.065191 0.085414 0.729534 O\n0.160977 0.453319 0.850258 O\n0.140953 0.762363 0.450013 O\n0.231036 0.814609 0.869761 O\n0.768964 0.185391 0.130239 O\n0.859047 0.237637 0.549987 O\n0.839023 0.546681 0.149742 O\n0.934809 0.914586 0.270466 O\n0.595727 0.261674 0.865149 O\n0.697528 0.668265 0.421404 O\n0.424817 0.280535 0.137159 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 3.607002891246328,
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"formula_full": "Li2 Sn3 P4 O14",
"formula_reduced": "Li2Sn3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -162.66429573,
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{
"id": "mp-1246956",
"created_at": "2022-09-04T14:41:33.152966Z",
"structure_string": "Co4 Cu2 N4\n1.0\n0.000000 -2.762893 0.000000\n-2.815896 0.000000 0.000000\n0.000000 0.000000 -11.888609\nCo Cu N\n4 2 4\ndirect\n0.750000 0.718860 0.086718 Co\n0.750000 0.718860 0.413282 Co\n0.250000 0.281140 0.913282 Co\n0.250000 0.281140 0.586718 Co\n0.750000 0.759904 0.750000 Cu\n0.250000 0.240096 0.250000 Cu\n0.750000 0.732083 0.587131 N\n0.750000 0.732083 0.912869 N\n0.250000 0.267917 0.412869 N\n0.250000 0.267917 0.087131 N\n",
"nsites": 10,
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"density": 7.5196484006574424,
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"volume": 92.49360803044007,
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"formula_full": "Co4 Cu2 N4",
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{
"id": "mp-1223942",
"created_at": "2022-09-04T14:41:48.266908Z",
"structure_string": "Ho2 Ga2 Au2\n1.0\n2.256629 5.222063 0.000000\n-2.256629 5.222063 0.000000\n0.000000 4.712251 5.300570\nHo Ga Au\n2 2 2\ndirect\n0.537347 0.537347 0.703842 Ho\n0.462653 0.462653 0.296158 Ho\n0.841114 0.841114 0.108891 Ga\n0.158886 0.158886 0.891109 Ga\n0.177249 0.177249 0.281215 Au\n0.822751 0.822751 0.718785 Au\n",
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{
"id": "mp-569072",
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"structure_string": "La12 B4 C8 Br8\n1.0\n3.997136 0.000000 0.000000\n0.000000 11.538637 0.000000\n0.000000 0.000000 15.481241\nLa B C Br\n12 4 8 8\ndirect\n0.750000 0.300711 0.669610 La\n0.250000 0.800711 0.830390 La\n0.750000 0.946699 0.660366 La\n0.250000 0.446699 0.839634 La\n0.250000 0.053301 0.339634 La\n0.250000 0.877622 0.138105 La\n0.250000 0.622378 0.638105 La\n0.750000 0.122378 0.861895 La\n0.250000 0.699289 0.330390 La\n0.750000 0.377622 0.361895 La\n0.750000 0.553301 0.160366 La\n0.750000 0.199289 0.169610 La\n0.750000 0.624648 0.754350 B\n0.250000 0.124648 0.745650 B\n0.250000 0.375352 0.245650 B\n0.750000 0.875352 0.254350 B\n0.750000 0.752181 0.224265 C\n0.750000 0.000871 0.231677 C\n0.750000 0.499129 0.731677 C\n0.250000 0.252181 0.275735 C\n0.750000 0.747819 0.724265 C\n0.250000 0.999129 0.768323 C\n0.250000 0.247819 0.775735 C\n0.250000 0.500871 0.268323 C\n0.250000 0.384992 0.528211 Br\n0.750000 0.134632 0.488727 Br\n0.250000 0.865368 0.511273 Br\n0.750000 0.615008 0.471789 Br\n0.750000 0.884992 0.971789 Br\n0.250000 0.634632 0.011273 Br\n0.250000 0.115008 0.028211 Br\n0.750000 0.365368 0.988727 Br\n",
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{
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"structure_string": "Np8 Se20\n1.0\n-7.725383 0.000000 0.000000\n0.000000 0.000000 -7.741731\n0.000000 -10.728967 0.000000\nNp Se\n8 20\ndirect\n0.753594 0.499476 0.151497 Np\n0.746406 0.999476 0.348503 Np\n0.253594 0.500524 0.348503 Np\n0.246406 0.000524 0.151497 Np\n0.246406 0.500524 0.848503 Np\n0.253594 0.000524 0.651497 Np\n0.746406 0.499476 0.651497 Np\n0.753594 0.999476 0.848503 Np\n0.623372 0.126593 0.603563 Se\n0.876628 0.626593 0.896437 Se\n0.123372 0.873407 0.896437 Se\n0.376628 0.373407 0.603563 Se\n0.376628 0.873407 0.396437 Se\n0.123372 0.373407 0.103563 Se\n0.876628 0.126593 0.103563 Se\n0.623372 0.626593 0.396437 Se\n0.120220 0.629831 0.601487 Se\n0.379780 0.129831 0.898513 Se\n0.620220 0.370169 0.898513 Se\n0.879780 0.870169 0.601487 Se\n0.879780 0.370169 0.398513 Se\n0.620220 0.870169 0.101487 Se\n0.379780 0.629831 0.101487 Se\n0.120220 0.129831 0.398513 Se\n0.000000 0.250000 0.748212 Se\n0.500000 0.750000 0.751788 Se\n0.000000 0.750000 0.251788 Se\n0.500000 0.250000 0.248212 Se\n",
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{
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{
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{
"id": "mp-1245509",
"created_at": "2022-09-04T14:41:33.122269Z",
"structure_string": "Mg6 Mo2 N8\n1.0\n4.604190 -3.585971 -0.004445\n4.604190 3.585971 -0.004445\n-0.061998 0.000000 6.070278\nMg Mo N\n6 2 8\ndirect\n0.150428 0.614674 0.168498 Mg\n0.849572 0.385326 0.831502 Mg\n0.385326 0.849572 0.831502 Mg\n0.614674 0.150428 0.168498 Mg\n0.113965 0.113965 0.323944 Mg\n0.886035 0.886035 0.676056 Mg\n0.669808 0.669808 0.329772 Mo\n0.330192 0.330192 0.670228 Mo\n0.123528 0.123528 0.682455 N\n0.876472 0.876472 0.317545 N\n0.601376 0.152045 0.819745 N\n0.398624 0.847955 0.180255 N\n0.847955 0.398624 0.180255 N\n0.152045 0.601376 0.819745 N\n0.356176 0.356176 0.366926 N\n0.643824 0.643824 0.633074 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"N"
],
"chemical_system": "Mg-Mo-N",
"density": 3.72596779954677,
"density_atomic": 0.07982256479217904,
"volume": 200.44457405818247,
"volume_molar": 7.544408997228871,
"formula_full": "Mg6 Mo2 N8",
"formula_reduced": "Mg3MoN4",
"formula_anonymous": "AB3C4",
"energy": -113.16335234,
"energy_per_atom": -7.07270952125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.27535234,
"band_gap": 1.7161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.739000Z",
"spacegroup": 12
}
]
}