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{
"id": "mp-22849",
"created_at": "2022-09-04T14:48:10.007649Z",
"structure_string": "Bi2 I6\n1.0\n8.020777 -3.917481 0.000000\n8.020777 3.917481 0.000000\n6.107415 0.000000 6.509916\nBi I\n2 6\ndirect\n0.333241 0.333241 0.333241 Bi\n0.666759 0.666759 0.666759 Bi\n0.725035 0.435565 0.076327 I\n0.435565 0.076327 0.725035 I\n0.923673 0.274965 0.564435 I\n0.564435 0.923673 0.274965 I\n0.274965 0.564435 0.923673 I\n0.076327 0.725035 0.435565 I\n",
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{
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"structure_string": "Cs2 Ag1 Mo1 Br6\n1.0\n0.000000 5.527680 5.527680\n5.527680 0.000000 5.527680\n5.527680 5.527680 0.000000\nCs Ag Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.761694 0.238306 0.238306 Br\n0.238306 0.238306 0.761694 Br\n0.238306 0.761694 0.761694 Br\n0.238306 0.761694 0.238306 Br\n0.761694 0.238306 0.761694 Br\n0.761694 0.761694 0.238306 Br\n",
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"Br"
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"volume": 337.7992464350577,
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"formula_full": "Cs2 Ag1 Mo1 Br6",
"formula_reduced": "Cs2AgMoBr6",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-776424",
"created_at": "2022-09-04T14:48:09.964250Z",
"structure_string": "Na8 Li4 Cu4 P8 O28\n1.0\n13.592516 0.000000 0.000000\n0.000000 5.379247 0.000000\n0.000000 5.255491 8.978331\nNa Li Cu P O\n8 4 4 8 28\ndirect\n0.612609 0.576291 0.151835 Na\n0.207734 0.096161 0.147573 Na\n0.707734 0.903839 0.352427 Na\n0.112609 0.423709 0.348165 Na\n0.887391 0.576291 0.651835 Na\n0.292266 0.096161 0.647573 Na\n0.792266 0.903839 0.852427 Na\n0.387391 0.423709 0.848165 Na\n0.620378 0.258713 0.999432 Li\n0.120378 0.741287 0.500568 Li\n0.879622 0.258713 0.499432 Li\n0.379622 0.741287 0.000568 Li\n0.836304 0.567126 0.222479 Cu\n0.336304 0.432874 0.277521 Cu\n0.663696 0.567126 0.722479 Cu\n0.163696 0.432874 0.777521 Cu\n0.819046 0.232104 0.043673 P\n0.456239 0.999618 0.208056 P\n0.956239 0.000382 0.291944 P\n0.319046 0.767896 0.456327 P\n0.680954 0.232104 0.543673 P\n0.043761 0.999618 0.708056 P\n0.543761 0.000382 0.791944 P\n0.180954 0.767896 0.956327 P\n0.929694 0.149280 0.114995 O\n0.769275 0.953226 0.066764 O\n0.761048 0.343358 0.131791 O\n0.168419 0.544720 0.120245 O\n0.384606 0.254254 0.120842 O\n0.443851 0.762797 0.164972 O\n0.563114 0.095759 0.194978 O\n0.063114 0.904241 0.305022 O\n0.943851 0.237203 0.335028 O\n0.884606 0.745746 0.379158 O\n0.261048 0.656642 0.368209 O\n0.668419 0.455280 0.379755 O\n0.269275 0.046774 0.433236 O\n0.429694 0.850720 0.385005 O\n0.570306 0.149280 0.614995 O\n0.730725 0.953226 0.566764 O\n0.331581 0.544720 0.620245 O\n0.738952 0.343358 0.631791 O\n0.115394 0.254254 0.620842 O\n0.056149 0.762797 0.664972 O\n0.936886 0.095759 0.694978 O\n0.436886 0.904241 0.805022 O\n0.556149 0.237203 0.835028 O\n0.615394 0.745746 0.879158 O\n0.831581 0.455280 0.879755 O\n0.238952 0.656642 0.868209 O\n0.230725 0.046774 0.933236 O\n0.070306 0.850720 0.885005 O\n",
"nsites": 52,
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"elements": [
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"chemical_system": "Cu-Li-Na-O-P",
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"volume": 656.4731251117311,
"volume_molar": 7.60264147034603,
"formula_full": "Na8 Li4 Cu4 P8 O28",
"formula_reduced": "Na2LiCuP2O7",
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"energy": -338.97035918,
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"updated_at": "2021-11-28T01:38:33.760000Z",
"spacegroup": 14
},
{
"id": "mp-768561",
"created_at": "2022-09-04T14:48:09.971742Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n8.361539 0.000000 0.000000\n4.157586 7.340152 0.000000\n4.083821 2.479593 7.920026\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.067973 0.330057 0.859333 Li\n0.444027 0.747689 0.625564 Li\n0.533511 0.262736 0.405459 Li\n0.259319 0.924785 0.142199 Li\n0.703179 0.256811 0.085714 Li\n0.945869 0.691869 0.114644 Li\n0.858115 0.848347 0.437572 Mn\n0.134988 0.144084 0.567994 Mn\n0.348070 0.343194 0.965150 V\n0.663334 0.663367 0.028161 V\n0.734623 0.462982 0.751586 P\n0.050193 0.735840 0.755303 P\n0.453008 0.050000 0.762683 P\n0.548642 0.952851 0.241937 P\n0.945873 0.265435 0.242695 P\n0.273073 0.530564 0.242589 P\n0.784762 0.480730 0.891197 O\n0.870324 0.265627 0.737523 O\n0.518168 0.481307 0.821773 O\n0.164499 0.515729 0.831118 O\n0.856678 0.781501 0.902990 O\n0.497198 0.841404 0.892120 O\n0.736381 0.632461 0.591966 O\n0.162426 0.849049 0.730112 O\n0.014833 0.765004 0.597344 O\n0.469598 0.172833 0.837953 O\n0.245368 0.127037 0.762155 O\n0.596445 0.044494 0.590744 O\n0.410108 0.958488 0.416771 O\n0.759181 0.866193 0.241286 O\n0.512998 0.837001 0.172607 O\n0.976885 0.229989 0.403420 O\n0.826210 0.158876 0.262531 O\n0.258816 0.373941 0.411405 O\n0.514316 0.162978 0.116777 O\n0.139766 0.209572 0.100387 O\n0.830298 0.486292 0.168869 O\n0.490806 0.506662 0.169558 O\n0.144167 0.735310 0.249517 O\n0.214757 0.500780 0.116466 O\n",
"nsites": 40,
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"elements": [
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"P",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8122513013497734,
"density_atomic": 0.08228906180942994,
"volume": 486.09133608345735,
"volume_molar": 7.318276120277619,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.51848447,
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"updated_at": "2021-11-28T01:38:24.105000Z",
"spacegroup": 1
},
{
"id": "mp-1221732",
"created_at": "2022-09-04T14:48:10.071113Z",
"structure_string": "Mn1 B4 Mo3\n1.0\n3.060419 0.000000 0.000000\n0.000000 4.483071 0.000000\n0.000000 2.165337 5.848293\nMn B Mo\n1 4 3\ndirect\n0.500000 0.728896 0.068041 Mn\n0.500000 0.115839 0.725452 B\n0.500000 0.112402 0.216796 B\n0.000000 0.869882 0.271623 B\n0.000000 0.875522 0.792537 B\n0.500000 0.709605 0.572760 Mo\n0.000000 0.295988 0.931012 Mo\n0.000000 0.291866 0.421779 Mo\n",
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"elements": [
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"B",
"Mo"
],
"chemical_system": "B-Mn-Mo",
"density": 7.9882762238189535,
"density_atomic": 0.09970211192269429,
"volume": 80.2390224813185,
"volume_molar": 6.040133597841305,
"formula_full": "Mn1 B4 Mo3",
"formula_reduced": "MnB4Mo3",
"formula_anonymous": "AB3C4",
"energy": -72.04149913,
"energy_per_atom": -9.00518739125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:22.811000Z",
"spacegroup": 6
},
{
"id": "mp-1206232",
"created_at": "2022-09-04T14:48:10.079041Z",
"structure_string": "Nd2 Cd1 Sb3\n1.0\n9.108975 0.000000 0.000000\n0.000000 9.108975 0.000000\n0.000000 0.000000 41.011323\nNd Cd Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242870 Nd\n0.500000 0.500000 0.757130 Nd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.690898 Sb\n0.500000 0.500000 0.309102 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"density_atomic": 0.001763227905478751,
"volume": 3402.8499556731335,
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"formula_full": "Nd2 Cd1 Sb3",
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"updated_at": "2021-11-28T01:38:33.257000Z",
"spacegroup": 123
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{
"id": "mp-22748",
"created_at": "2022-09-04T14:48:10.171863Z",
"structure_string": "Na2 La2 Mn2 W2 O12\n1.0\n5.711154 0.000000 0.000000\n0.000000 5.639420 0.000000\n0.000000 0.024244 8.106627\nNa La Mn W O\n2 2 2 2 12\ndirect\n0.773955 0.253658 0.500250 Na\n0.273955 0.746342 0.499750 Na\n0.713015 0.242753 0.000066 La\n0.213015 0.757247 0.999934 La\n0.749606 0.749788 0.737624 Mn\n0.249606 0.250212 0.262376 Mn\n0.755976 0.745913 0.260878 W\n0.255976 0.254087 0.739122 W\n0.228624 0.165250 0.518070 O\n0.728624 0.834750 0.481930 O\n0.279718 0.336020 0.990190 O\n0.779718 0.663980 0.009810 O\n0.545224 0.428182 0.717522 O\n0.045224 0.571818 0.282478 O\n0.570491 0.465706 0.277358 O\n0.070491 0.534294 0.722642 O\n0.490364 0.951125 0.191556 O\n0.990364 0.048875 0.808444 O\n0.959625 0.021182 0.193097 O\n0.459625 0.978818 0.806903 O\n",
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"formula_full": "Na2 La2 Mn2 W2 O12",
"formula_reduced": "NaLaMnWO6",
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"spacegroup": 4
},
{
"id": "mp-1323680",
"created_at": "2022-09-04T14:48:11.687801Z",
"structure_string": "Li5 Ni3 Sb2 O10\n1.0\n5.239860 0.000000 0.000000\n-1.096730 5.249298 0.000000\n-1.749478 -2.719328 7.232849\nLi Ni Sb O\n5 3 2 10\ndirect\n0.842801 0.499648 0.384500 Li\n0.611188 0.492237 0.808188 Li\n0.000000 0.000000 0.500000 Li\n0.388812 0.507763 0.191812 Li\n0.157199 0.500352 0.615500 Li\n0.000000 0.500000 0.000000 Ni\n0.807306 0.996938 0.897791 Ni\n0.192694 0.003062 0.102209 Ni\n0.404732 0.003120 0.702346 Sb\n0.595268 0.996880 0.297654 Sb\n0.217410 0.223754 0.835360 O\n0.409191 0.766430 0.938636 O\n0.580311 0.778515 0.552900 O\n0.982049 0.234931 0.245739 O\n0.784795 0.235953 0.656233 O\n0.215205 0.764047 0.343767 O\n0.017951 0.765069 0.754261 O\n0.419689 0.221485 0.447100 O\n0.590809 0.233570 0.061364 O\n0.782590 0.776246 0.164640 O\n",
"nsites": 20,
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"elements": [
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"density": 5.127418158420851,
"density_atomic": 0.10053092661055436,
"volume": 198.94375466643987,
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"formula_full": "Li5 Ni3 Sb2 O10",
"formula_reduced": "Li5Ni3(SbO5)2",
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"energy": -91.45157892,
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"spacegroup": 2
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{
"id": "mp-1221122",
"created_at": "2022-09-04T14:48:11.692814Z",
"structure_string": "Na1 Bi1 S2\n1.0\n4.088437 0.000000 0.000000\n0.000000 4.088437 0.000000\n0.000000 0.000000 5.567726\nNa Bi S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"density": 5.283178432570117,
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"volume": 93.06630563244518,
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"formula_full": "Na1 Bi1 S2",
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"formula_anonymous": "ABC2",
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{
"id": "mp-1105594",
"created_at": "2022-09-04T14:48:11.869236Z",
"structure_string": "La6 Cu6 Sb8\n1.0\n-4.945437 4.945437 4.945437\n4.945437 -4.945437 4.945437\n4.945437 4.945437 -4.945437\nLa Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.659426 0.500000 0.000000 Sb\n0.500000 0.000000 0.659426 Sb\n0.000000 0.659426 0.500000 Sb\n0.840574 0.840574 0.840574 Sb\n0.500000 0.000000 0.159426 Sb\n0.159426 0.500000 0.000000 Sb\n0.000000 0.159426 0.500000 Sb\n0.340574 0.340574 0.340574 Sb\n",
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"density": 7.512404196634495,
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"volume": 483.80907749553427,
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"formula_full": "La6 Cu6 Sb8",
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{
"id": "mp-756796",
"created_at": "2022-09-04T14:48:09.972448Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n-3.083993 -2.901653 4.229916\n3.084391 2.902033 4.233644\n-5.786261 6.149820 0.000008\nLi Ti V O\n8 4 4 16\ndirect\n0.250000 0.249995 0.249987 Li\n0.750000 0.750006 0.750013 Li\n0.750000 0.249995 0.750013 Li\n0.250000 0.750005 0.249986 Li\n0.000001 0.499994 0.999999 Li\n0.499999 0.000006 0.500001 Li\n0.499999 0.499994 0.999998 Li\n0.000001 0.000006 0.500001 Li\n0.499993 0.999990 0.999992 Ti\n0.000001 0.500009 0.500006 Ti\n0.000007 0.999990 0.999994 Ti\n0.499999 0.500009 0.500007 Ti\n0.250001 0.749995 0.749992 V\n0.749999 0.749993 0.250010 V\n0.750001 0.250007 0.250010 V\n0.250000 0.250005 0.749993 V\n0.500722 0.499871 0.265209 O\n0.000716 0.999867 0.765205 O\n0.999279 0.500131 0.265209 O\n0.499286 0.000130 0.765205 O\n0.000723 0.499870 0.734795 O\n0.500712 0.999867 0.234792 O\n0.499276 0.500132 0.734795 O\n0.999286 0.000130 0.234791 O\n0.250185 0.230025 0.999556 O\n0.750185 0.730029 0.499553 O\n0.249816 0.769972 0.999555 O\n0.749815 0.269974 0.499554 O\n0.750184 0.230025 0.000441 O\n0.250184 0.730031 0.500448 O\n0.749815 0.769973 0.000442 O\n0.249815 0.269974 0.500449 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.87783689340918,
"density_atomic": 0.10573606088695936,
"volume": 302.64036442789995,
"volume_molar": 5.695446482007846,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.37737118,
"energy_per_atom": -7.824292849375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.58537118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.505000Z",
"spacegroup": 74
},
{
"id": "mp-1111213",
"created_at": "2022-09-04T14:48:10.071928Z",
"structure_string": "K2 Rb1 Ga1 Br6\n1.0\n0.000000 5.783313 5.783313\n5.783313 0.000000 5.783313\n5.783313 5.783313 0.000000\nK Rb Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.778387 0.221613 0.221613 Br\n0.221613 0.221613 0.778387 Br\n0.221613 0.778387 0.778387 Br\n0.221613 0.778387 0.221613 Br\n0.778387 0.221613 0.778387 Br\n0.778387 0.778387 0.221613 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-K-Rb",
"density": 3.0595929116240024,
"density_atomic": 0.025848771762720643,
"volume": 386.8655768945316,
"volume_molar": 23.29758959257473,
"formula_full": "K2 Rb1 Ga1 Br6",
"formula_reduced": "K2RbGaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.08586315,
"energy_per_atom": -3.2085863150000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.88186315,
"band_gap": 2.3254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.821000Z",
"spacegroup": 225
}
]
}