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{
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"results": [
{
"id": "mp-977410",
"created_at": "2022-09-04T14:41:28.296421Z",
"structure_string": "Nb1 Ga1 Fe2\n1.0\n0.000000 2.967747 2.967747\n2.967747 0.000000 2.967747\n2.967747 2.967747 0.000000\nNb Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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{
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"structure_string": "Pr2 Zn17\n1.0\n5.159874 -4.539875 0.000000\n5.159874 4.539875 0.000000\n1.165502 0.000000 6.773210\nPr Zn\n2 17\ndirect\n0.664175 0.664175 0.664175 Pr\n0.335825 0.335825 0.335825 Pr\n0.349757 0.349757 0.839000 Zn\n0.839000 0.349757 0.349757 Zn\n0.098552 0.098552 0.098552 Zn\n0.901448 0.901448 0.901448 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.292625 0.707375 0.000000 Zn\n0.707375 0.000000 0.292625 Zn\n0.000000 0.292625 0.707375 Zn\n0.707375 0.292625 0.000000 Zn\n0.292625 0.000000 0.707375 Zn\n0.000000 0.707375 0.292625 Zn\n0.161000 0.650243 0.650243 Zn\n0.650243 0.650243 0.161000 Zn\n0.650243 0.161000 0.650243 Zn\n0.349757 0.839000 0.349757 Zn\n",
"nsites": 19,
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"elements": [
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"formula_full": "Pr2 Zn17",
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"spacegroup": 166
},
{
"id": "mp-2201",
"created_at": "2022-09-04T14:41:29.234057Z",
"structure_string": "Pb1 Se1\n1.0\n0.000000 3.111606 3.111606\n3.111606 0.000000 3.111606\n3.111606 3.111606 0.000000\nPb Se\n1 1\ndirect\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Se\n",
"nsites": 2,
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"elements": [
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"density": 7.886316965624365,
"density_atomic": 0.03319297655953202,
"volume": 60.253710492428276,
"volume_molar": 18.142816294884604,
"formula_full": "Pb1 Se1",
"formula_reduced": "PbSe",
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"energy": -8.8018399,
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"updated_at": "2021-11-28T01:35:20.401000Z",
"spacegroup": 225
},
{
"id": "mp-1187678",
"created_at": "2022-09-04T14:41:29.246129Z",
"structure_string": "Th1 Np3\n1.0\n-2.298933 2.298933 4.467422\n2.298933 -2.298933 4.467422\n2.298933 2.298933 -4.467422\nTh Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.500000 Np\n0.250000 0.750000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
"nsites": 4,
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"elements": [
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"density": 16.58092365010885,
"density_atomic": 0.04235360604057717,
"volume": 94.4429618618016,
"volume_molar": 14.218720253077024,
"formula_full": "Th1 Np3",
"formula_reduced": "ThNp3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:24.251000Z",
"spacegroup": 139
},
{
"id": "mp-1246864",
"created_at": "2022-09-04T14:41:29.256386Z",
"structure_string": "Zn16 Cu4 N12\n1.0\n6.416290 -0.007857 -0.100457\n-3.206305 6.156571 0.098458\n-0.055822 0.045249 12.057703\nZn Cu N\n16 4 12\ndirect\n0.690976 0.192723 0.888185 Zn\n0.598179 0.838778 0.456048 Zn\n0.333123 0.234849 0.148125 Zn\n0.784805 0.568251 0.731114 Zn\n0.205006 0.659054 0.019975 Zn\n0.057362 0.750433 0.521894 Zn\n0.725330 0.355527 0.448514 Zn\n0.279126 0.684917 0.265299 Zn\n0.229348 0.598720 0.747083 Zn\n0.896969 0.140502 0.309421 Zn\n0.828590 0.194890 0.651215 Zn\n0.242047 0.270791 0.933127 Zn\n0.186353 0.404828 0.511387 Zn\n0.669350 0.037928 0.093017 Zn\n0.266577 0.105981 0.704475 Zn\n0.821121 0.728449 0.254330 Zn\n0.774477 0.465384 0.083717 Cu\n0.637303 0.795735 0.913093 Cu\n0.453709 0.443981 0.349227 Cu\n0.987473 0.895097 0.048629 Cu\n0.047586 0.702875 0.145360 N\n0.085043 0.788284 0.685005 N\n0.613799 0.256247 0.741556 N\n0.261255 0.681232 0.433361 N\n0.330242 0.577263 0.900884 N\n0.823102 0.145156 0.479368 N\n0.897534 0.065077 0.953264 N\n0.200360 0.336843 0.252257 N\n0.175164 0.330777 0.668479 N\n0.634582 0.892613 0.233017 N\n0.512635 0.220209 0.024979 N\n0.751470 0.636606 0.420579 N\n",
"nsites": 32,
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"elements": [
"Zn",
"Cu",
"N"
],
"chemical_system": "Cu-N-Zn",
"density": 5.124459710917621,
"density_atomic": 0.06723320527580741,
"volume": 475.95529424378924,
"volume_molar": 8.957093054385366,
"formula_full": "Zn16 Cu4 N12",
"formula_reduced": "Zn4CuN3",
"formula_anonymous": "AB3C4",
"energy": -132.68643377,
"energy_per_atom": -4.1464510553125,
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"updated_at": "2021-11-28T01:35:21.445000Z",
"spacegroup": 1
},
{
"id": "mp-1326495",
"created_at": "2022-09-04T14:41:29.390664Z",
"structure_string": "Li2 V2 Si6 O16\n1.0\n7.232754 0.000000 0.000000\n-1.050930 7.317311 0.000000\n-2.476984 -3.788622 6.226071\nLi V Si O\n2 2 6 16\ndirect\n0.144627 0.024489 0.248679 Li\n0.855373 0.975511 0.751321 Li\n0.805578 0.316308 0.835657 V\n0.194422 0.683692 0.164343 V\n0.715450 0.211662 0.222099 Si\n0.627100 0.772764 0.456488 Si\n0.742075 0.651237 0.175302 Si\n0.257925 0.348763 0.824698 Si\n0.372900 0.227236 0.543512 Si\n0.284550 0.788338 0.777901 Si\n0.863899 0.172103 0.137168 O\n0.720730 0.691977 0.349057 O\n0.477227 0.268734 0.039227 O\n0.374734 0.815196 0.326245 O\n0.924019 0.774569 0.109538 O\n0.723186 0.996668 0.441895 O\n0.790583 0.396147 0.286681 O\n0.710788 0.602017 0.709912 O\n0.289212 0.397983 0.290088 O\n0.209417 0.603853 0.713319 O\n0.276814 0.003332 0.558105 O\n0.075981 0.225431 0.890462 O\n0.625266 0.184804 0.673755 O\n0.522773 0.731266 0.960773 O\n0.279270 0.308023 0.650943 O\n0.136101 0.827897 0.862832 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7226347748433875,
"density_atomic": 0.07890491768608751,
"volume": 329.51051420441837,
"volume_molar": 7.6321488401499495,
"formula_full": "Li2 V2 Si6 O16",
"formula_reduced": "LiVSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -107.33180556,
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"updated_at": "2021-11-28T01:35:30.478000Z",
"spacegroup": 2
},
{
"id": "mp-1216395",
"created_at": "2022-09-04T14:41:29.427346Z",
"structure_string": "V1 B4 Os1\n1.0\n1.438744 -2.491977 0.000000\n1.438744 2.491977 0.000000\n0.000000 0.000000 7.453705\nV B Os\n1 4 1\ndirect\n0.333333 0.666667 0.000000 V\n0.333333 0.666667 0.709484 B\n0.666667 0.333333 0.796923 B\n0.666667 0.333333 0.203077 B\n0.333333 0.666667 0.290516 B\n0.666667 0.333333 0.500000 Os\n",
"nsites": 6,
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"elements": [
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"B",
"Os"
],
"chemical_system": "B-Os-V",
"density": 8.836343844460476,
"density_atomic": 0.11225908528928288,
"volume": 53.44778985628174,
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"formula_full": "V1 B4 Os1",
"formula_reduced": "VB4Os",
"formula_anonymous": "ABC4",
"energy": -48.81200963,
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"updated_at": "2021-11-28T01:35:23.050000Z",
"spacegroup": 187
},
{
"id": "mp-1102674",
"created_at": "2022-09-04T14:41:29.437284Z",
"structure_string": "Hg4 Sb1 O6\n1.0\n7.927815 3.394986 0.000000\n-7.927815 3.394986 0.000000\n0.000000 3.342681 3.495472\nHg Sb O\n4 1 6\ndirect\n0.105689 0.894311 0.000000 Hg\n0.894311 0.105689 0.000000 Hg\n0.278930 0.721070 0.000000 Hg\n0.721070 0.278930 0.000000 Hg\n0.500000 0.500000 0.000000 Sb\n0.743223 0.743223 0.443659 O\n0.821027 0.612378 0.945538 O\n0.612378 0.821027 0.945538 O\n0.387622 0.178973 0.054462 O\n0.178973 0.387622 0.054462 O\n0.256777 0.256777 0.556341 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 9.002673688811967,
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"volume": 188.16000593073727,
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"formula_full": "Hg4 Sb1 O6",
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"formula_anonymous": "AB4C6",
"energy": -43.09341461,
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"spacegroup": 12
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{
"id": "mp-849239",
"created_at": "2022-09-04T14:41:27.210366Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.290673 0.000000 0.000000\n0.284903 6.183840 0.000000\n2.262137 1.020392 11.522988\nLi Mn B O\n4 6 6 18\ndirect\n0.839467 0.140560 0.457966 Li\n0.186585 0.459677 0.802378 Li\n0.155555 0.855385 0.540083 Li\n0.522453 0.788331 0.132074 Li\n0.023729 0.028133 0.788540 Mn\n0.649286 0.624684 0.878771 Mn\n0.302704 0.303130 0.550541 Mn\n0.691543 0.689887 0.446596 Mn\n0.349677 0.364033 0.120115 Mn\n0.980855 0.963828 0.210820 Mn\n0.744981 0.408077 0.663854 B\n0.076576 0.740968 0.998147 B\n0.407878 0.072007 0.329755 B\n0.589280 0.908686 0.669133 B\n0.920339 0.264665 0.004471 B\n0.255539 0.613371 0.335124 B\n0.683745 0.366994 0.990371 O\n0.101001 0.208906 0.914044 O\n0.990813 0.356678 0.686230 O\n0.551045 0.481155 0.748212 O\n0.692133 0.380675 0.553586 O\n0.012159 0.708359 0.890686 O\n0.660966 0.028245 0.343131 O\n0.654809 0.900301 0.780225 O\n0.216570 0.123616 0.420677 O\n0.781817 0.874824 0.574798 O\n0.346751 0.045303 0.220486 O\n0.340010 0.968220 0.654158 O\n0.972064 0.240763 0.118671 O\n0.303053 0.616679 0.448253 O\n0.433351 0.539615 0.248409 O\n0.014315 0.701316 0.315967 O\n0.887707 0.815000 0.083716 O\n0.326714 0.688440 0.013495 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.1284161491838236,
"density_atomic": 0.09018714590191979,
"volume": 376.99385716203545,
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"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.22312120000004,
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"updated_at": "2021-11-28T01:35:21.456000Z",
"spacegroup": 1
},
{
"id": "mp-33652",
"created_at": "2022-09-04T14:41:27.274322Z",
"structure_string": "Pr2 Mo15 O28\n1.0\n8.232025 0.000000 0.000000\n1.397785 8.169988 0.000000\n0.149817 0.055441 9.415178\nPr Mo O\n2 15 28\ndirect\n0.938970 0.976950 0.497013 Pr\n0.458837 0.451887 0.002872 Pr\n0.015000 0.823342 0.853883 Mo\n0.095890 0.244851 0.148739 Mo\n0.243518 0.105175 0.851941 Mo\n0.234878 0.873323 0.131909 Mo\n0.309802 0.512916 0.374745 Mo\n0.372908 0.722574 0.632098 Mo\n0.456754 0.118109 0.373978 Mo\n0.507437 0.338071 0.645359 Mo\n0.597341 0.741622 0.358766 Mo\n0.715925 0.365843 0.362994 Mo\n0.622106 0.954834 0.864182 Mo\n0.775325 0.591365 0.646681 Mo\n0.830467 0.010042 0.141507 Mo\n0.872057 0.239887 0.876872 Mo\n0.956417 0.622777 0.132758 Mo\n0.014300 0.838516 0.245433 O\n0.056692 0.213482 0.740471 O\n0.119291 0.457854 0.256162 O\n0.193973 0.693420 0.495967 O\n0.163883 0.689304 0.007627 O\n0.258353 0.060679 0.253191 O\n0.192176 0.899053 0.724265 O\n0.321596 0.316546 0.497016 O\n0.275738 0.280392 0.988916 O\n0.367940 0.534560 0.762731 O\n0.399958 0.682320 0.232127 O\n0.455655 0.128555 0.749797 O\n0.387668 0.921036 0.971261 O\n0.442178 0.890299 0.484792 O\n0.490274 0.342431 0.250368 O\n0.592718 0.749338 0.735248 O\n0.678657 0.165014 0.987887 O\n0.661544 0.174110 0.497245 O\n0.626554 0.950382 0.251068 O\n0.695508 0.412846 0.783659 O\n0.745475 0.576818 0.243439 O\n0.843644 0.004107 0.754699 O\n0.815984 0.811978 0.996353 O\n0.785306 0.768089 0.494925 O\n0.902533 0.178373 0.289023 O\n0.862786 0.432800 0.522356 O\n0.922523 0.399378 0.017853 O\n0.960620 0.646294 0.745892 O\n",
"nsites": 45,
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"elements": [
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],
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"density": 5.687634651985035,
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"volume": 633.2229320466583,
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"formula_full": "Pr2 Mo15 O28",
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{
"id": "mp-1194571",
"created_at": "2022-09-04T14:41:27.295775Z",
"structure_string": "In16 O24\n1.0\n5.589771 0.000000 0.000000\n0.000000 5.775531 0.000000\n0.000000 0.000000 16.135291\nIn O\n16 24\ndirect\n0.501409 0.792617 0.570099 In\n0.001409 0.707383 0.429901 In\n0.498591 0.292617 0.929901 In\n0.998591 0.207383 0.070099 In\n0.498591 0.207383 0.429901 In\n0.998591 0.292617 0.570099 In\n0.501409 0.707383 0.070099 In\n0.001409 0.792617 0.929901 In\n0.498915 0.738282 0.818512 In\n0.998915 0.761718 0.181488 In\n0.501085 0.238282 0.681488 In\n0.001085 0.261718 0.318512 In\n0.501085 0.261718 0.181488 In\n0.001085 0.238282 0.818512 In\n0.498915 0.761718 0.318512 In\n0.998915 0.738282 0.681488 In\n0.861055 0.872523 0.798079 O\n0.361055 0.627477 0.201921 O\n0.138945 0.372523 0.701921 O\n0.638945 0.127477 0.298079 O\n0.138945 0.127477 0.201921 O\n0.638945 0.372523 0.798079 O\n0.861055 0.627477 0.298079 O\n0.361055 0.872523 0.701921 O\n0.706002 0.518187 0.623685 O\n0.206002 0.981813 0.376315 O\n0.293998 0.018187 0.876315 O\n0.793998 0.481813 0.123685 O\n0.293998 0.481813 0.376315 O\n0.793998 0.018187 0.623685 O\n0.706002 0.981813 0.123685 O\n0.206002 0.518187 0.876315 O\n0.648763 0.654101 0.947428 O\n0.148763 0.845899 0.052572 O\n0.351237 0.154101 0.552572 O\n0.851237 0.345899 0.447428 O\n0.351237 0.345899 0.052572 O\n0.851237 0.154101 0.947428 O\n0.648763 0.845899 0.447428 O\n0.148763 0.654101 0.552572 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"In",
"O"
],
"chemical_system": "In-O",
"density": 7.08026169024122,
"density_atomic": 0.07678868909342411,
"volume": 520.9100516266718,
"volume_molar": 7.8424841354867105,
"formula_full": "In16 O24",
"formula_reduced": "In2O3",
"formula_anonymous": "A2B3",
"energy": -240.98689677,
"energy_per_atom": -6.02467241925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.49889677,
"band_gap": 0.8990999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.823000Z",
"spacegroup": 61
},
{
"id": "mp-766017",
"created_at": "2022-09-04T14:41:26.465477Z",
"structure_string": "Li4 Mn2 Ni3 Sb3 O16\n1.0\n3.050146 5.253861 0.000000\n-3.050146 5.253861 0.000000\n0.000000 0.483390 9.685993\nLi Mn Ni Sb O\n4 2 3 3 16\ndirect\n0.667522 0.667522 0.113293 Li\n0.974005 0.974005 0.016456 Li\n0.980769 0.980769 0.496870 Li\n0.330643 0.330643 0.594481 Li\n0.672800 0.672800 0.498569 Mn\n0.349431 0.349431 0.025834 Mn\n0.831482 0.831482 0.785964 Ni\n0.173275 0.663007 0.285865 Ni\n0.663007 0.173275 0.285865 Ni\n0.339407 0.835133 0.786714 Sb\n0.835133 0.339407 0.786714 Sb\n0.170393 0.170393 0.287591 Sb\n0.323917 0.847328 0.402705 O\n0.519979 0.519979 0.662279 O\n0.660794 0.660794 0.900473 O\n0.005681 0.005681 0.684644 O\n0.005969 0.005969 0.193634 O\n0.847328 0.323917 0.402705 O\n0.511990 0.971868 0.665457 O\n0.971868 0.511990 0.665457 O\n0.152769 0.152769 0.901830 O\n0.827954 0.827954 0.396225 O\n0.046732 0.474093 0.148327 O\n0.474093 0.046732 0.148327 O\n0.329026 0.329026 0.391929 O\n0.175803 0.672050 0.903052 O\n0.485114 0.485114 0.157923 O\n0.672050 0.175803 0.903052 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Mn-Ni-O-Sb",
"density": 5.001301434841111,
"density_atomic": 0.09019546008077589,
"volume": 310.436910848109,
"volume_molar": 6.676767050810298,
"formula_full": "Li4 Mn2 Ni3 Sb3 O16",
"formula_reduced": "Li4Mn2Ni3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -186.71802714,
"energy_per_atom": -6.668500969285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.76702714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.000342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.959000Z",
"spacegroup": 8
}
]
}