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{
"id": "mp-1187865",
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{
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{
"id": "mp-1246030",
"created_at": "2022-09-04T14:43:42.148337Z",
"structure_string": "Mn40 Cr4 N36\n1.0\n6.438130 0.000000 0.436549\n0.000000 7.596742 0.000000\n-3.354919 0.000000 15.460150\nMn Cr N\n40 4 36\ndirect\n0.451024 0.851289 0.100928 Mn\n0.548976 0.351289 0.399072 Mn\n0.548976 0.148711 0.899072 Mn\n0.451024 0.648711 0.600928 Mn\n0.545086 0.121527 0.574732 Mn\n0.454914 0.621527 0.925268 Mn\n0.454914 0.878473 0.425268 Mn\n0.545086 0.378473 0.074732 Mn\n0.802079 0.815474 0.717439 Mn\n0.197921 0.315474 0.782561 Mn\n0.197921 0.184526 0.282561 Mn\n0.802079 0.684526 0.217439 Mn\n0.750201 0.326288 0.719123 Mn\n0.249799 0.826288 0.780877 Mn\n0.249799 0.673712 0.280877 Mn\n0.750201 0.173712 0.219123 Mn\n0.727968 0.427787 0.868185 Mn\n0.272032 0.927787 0.631815 Mn\n0.272032 0.572213 0.131815 Mn\n0.727968 0.072213 0.368185 Mn\n0.930974 0.139358 0.863227 Mn\n0.069026 0.639358 0.636773 Mn\n0.069026 0.860642 0.136773 Mn\n0.930974 0.360642 0.363227 Mn\n0.979140 0.126695 0.638579 Mn\n0.020860 0.626695 0.861421 Mn\n0.020860 0.873305 0.361421 Mn\n0.979140 0.373305 0.138579 Mn\n0.239773 0.378492 0.597518 Mn\n0.760227 0.878492 0.902482 Mn\n0.760227 0.621508 0.402482 Mn\n0.239773 0.121508 0.097518 Mn\n0.527642 0.041666 0.756699 Mn\n0.472358 0.541666 0.743301 Mn\n0.472358 0.958334 0.243301 Mn\n0.527642 0.458334 0.256699 Mn\n0.754922 0.794939 0.544372 Mn\n0.245078 0.294939 0.955628 Mn\n0.245078 0.205061 0.455628 Mn\n0.754922 0.705061 0.044372 Mn\n0.770878 0.452664 0.569069 Cr\n0.229122 0.952664 0.930931 Cr\n0.229122 0.547336 0.430931 Cr\n0.770878 0.047336 0.069069 Cr\n0.538064 0.405044 0.624055 N\n0.461936 0.905044 0.875945 N\n0.461936 0.594956 0.375945 N\n0.538064 0.094956 0.124055 N\n0.519659 0.288577 0.796018 N\n0.480341 0.788577 0.703982 N\n0.480341 0.711423 0.203982 N\n0.519659 0.211423 0.296018 N\n0.812503 0.095576 0.960038 N\n0.187497 0.595576 0.539962 N\n0.187497 0.904424 0.039962 N\n0.812503 0.404424 0.460038 N\n0.479347 0.869395 0.548070 N\n0.520653 0.369395 0.951930 N\n0.520653 0.130605 0.451930 N\n0.479347 0.630605 0.048070 N\n0.725840 0.077606 0.683362 N\n0.274160 0.577606 0.816638 N\n0.274160 0.922394 0.316638 N\n0.725840 0.422394 0.183363 N\n0.993944 0.397866 0.659499 N\n0.006056 0.897866 0.840501 N\n0.006056 0.602134 0.340501 N\n0.993944 0.102134 0.159499 N\n0.022137 0.368615 0.879466 N\n0.977863 0.868615 0.620534 N\n0.977863 0.631385 0.120534 N\n0.022137 0.131385 0.379466 N\n0.223125 0.140680 0.567500 N\n0.776875 0.640680 0.932500 N\n0.776875 0.859320 0.432500 N\n0.223125 0.359320 0.067500 N\n0.226415 0.060868 0.731583 N\n0.773585 0.560868 0.768417 N\n0.773585 0.939132 0.268417 N\n0.226415 0.439132 0.231583 N\n",
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"elements": [
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"chemical_system": "Cr-Mn-N",
"density": 6.297377881601945,
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"volume": 767.2636647316235,
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"formula_full": "Mn40 Cr4 N36",
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"energy": -727.50248038,
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"spacegroup": 14
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{
"id": "mp-1094598",
"created_at": "2022-09-04T14:43:42.299493Z",
"structure_string": "Li6 Mg2\n1.0\n3.063632 -5.306366 0.000000\n3.063632 5.306366 0.000000\n0.000000 0.000000 4.915538\nLi Mg\n6 2\ndirect\n0.327767 0.163884 0.250000 Li\n0.836116 0.163884 0.250000 Li\n0.836116 0.672233 0.250000 Li\n0.672233 0.836116 0.750000 Li\n0.163884 0.327767 0.750000 Li\n0.163884 0.836116 0.750000 Li\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
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{
"id": "mp-1223466",
"created_at": "2022-09-04T14:43:42.429200Z",
"structure_string": "La6 Mg1 Ge2 S14\n1.0\n5.209085 -9.022399 0.000000\n5.209085 9.022399 0.000000\n0.000000 0.000000 5.838302\nLa Mg Ge S\n6 1 2 14\ndirect\n0.564818 0.023328 0.248527 La\n0.976672 0.541490 0.248527 La\n0.458510 0.435182 0.248527 La\n0.102155 0.310381 0.751044 La\n0.689619 0.791775 0.751044 La\n0.208225 0.897845 0.751044 La\n0.333333 0.666667 0.486096 Mg\n0.666667 0.333333 0.832043 Ge\n0.000000 0.000000 0.334074 Ge\n0.441006 0.186727 0.983138 S\n0.813273 0.254279 0.983138 S\n0.745721 0.558994 0.983138 S\n0.225618 0.146122 0.484564 S\n0.853878 0.079496 0.484564 S\n0.920504 0.774382 0.484564 S\n0.666667 0.333333 0.456010 S\n0.000000 0.000000 0.957262 S\n0.491504 0.911286 0.724940 S\n0.088714 0.580217 0.724940 S\n0.419783 0.508496 0.724940 S\n0.173746 0.422506 0.245258 S\n0.577494 0.751239 0.245258 S\n0.248761 0.826254 0.245258 S\n",
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{
"id": "mp-1100190",
"created_at": "2022-09-04T14:43:42.481718Z",
"structure_string": "Li3 Mg3\n1.0\n1.573746 5.616324 0.000000\n-1.573746 5.616324 0.000000\n0.000000 2.154951 7.101188\nLi Mg\n3 3\ndirect\n0.611512 0.611512 0.277047 Li\n0.332765 0.332765 0.334627 Li\n0.945816 0.945816 0.608419 Li\n0.997504 0.997504 0.008875 Mg\n0.666821 0.666821 0.660880 Mg\n0.278914 0.278914 0.943484 Mg\n",
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{
"id": "mp-972396",
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"structure_string": "Ti2 Mn1 Re1\n1.0\n0.000000 3.060792 3.060792\n3.060792 0.000000 3.060792\n3.060792 3.060792 0.000000\nTi Mn Re\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Re\n",
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{
"id": "mp-1195540",
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{
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"structure_string": "Ta3 Mn3 Ge3\n1.0\n3.278210 -5.678026 0.000000\n3.278210 5.678026 0.000000\n0.000000 0.000000 3.615958\nTa Mn Ge\n3 3 3\ndirect\n0.415460 0.415460 0.500000 Ta\n0.584540 0.000000 0.500000 Ta\n0.000000 0.584540 0.500000 Ta\n0.750062 0.750062 0.000000 Mn\n0.249938 0.000000 0.000000 Mn\n0.000000 0.249938 0.000000 Mn\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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{
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{
"id": "mp-753103",
"created_at": "2022-09-04T14:43:42.149174Z",
"structure_string": "Li2 Co2 C4 O12\n1.0\n2.340447 1.038957 -3.849839\n0.030914 4.233798 3.875856\n7.049660 -0.996880 3.877988\nLi Co C O\n2 2 4 12\ndirect\n0.000021 0.000004 0.000013 Li\n0.499979 0.999996 0.499987 Li\n0.750000 0.500000 0.750000 Co\n0.250000 0.500000 0.250000 Co\n0.865398 0.731574 0.380004 C\n0.365483 0.731587 0.880025 C\n0.634602 0.268426 0.119996 C\n0.134517 0.268414 0.619975 C\n0.910097 0.263786 0.128454 O\n0.409975 0.263694 0.628461 O\n0.496234 0.735499 0.020046 O\n0.996146 0.735504 0.520041 O\n0.020930 0.730786 0.244565 O\n0.520953 0.730704 0.744583 O\n0.479070 0.269214 0.255435 O\n0.979047 0.269296 0.755417 O\n0.003766 0.264501 0.479954 O\n0.503854 0.264496 0.979959 O\n0.589903 0.736214 0.371547 O\n0.090025 0.736306 0.871539 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 3.2363725158171546,
"density_atomic": 0.10484524010182106,
"volume": 190.75734845546526,
"volume_molar": 5.743838017015903,
"formula_full": "Li2 Co2 C4 O12",
"formula_reduced": "LiCo(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -149.70678795,
"energy_per_atom": -7.485339397500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.18678795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.460000Z",
"spacegroup": 148
},
{
"id": "mp-1246299",
"created_at": "2022-09-04T14:43:42.164515Z",
"structure_string": "Ba2 Fe1 N2\n1.0\n0.000000 -4.136892 0.000000\n-4.144402 0.000000 0.000000\n2.072201 2.068446 -6.411779\nBa Fe N\n2 1 2\ndirect\n0.862203 0.862203 0.224406 Ba\n0.137797 0.137797 0.775594 Ba\n0.500000 0.500000 0.500000 Fe\n0.367339 0.367339 0.234677 N\n0.632661 0.632661 0.765323 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"N"
],
"chemical_system": "Ba-Fe-N",
"density": 5.415501448711319,
"density_atomic": 0.04548365973031031,
"volume": 109.92958855217185,
"volume_molar": 13.240229119001272,
"formula_full": "Ba2 Fe1 N2",
"formula_reduced": "Ba2FeN2",
"formula_anonymous": "AB2C2",
"energy": -31.52521065,
"energy_per_atom": -6.3050421299999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.80321065,
"band_gap": 0.1957999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.695000Z",
"spacegroup": 139
}
]
}