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{
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"results": [
{
"id": "mp-9884",
"created_at": "2022-09-04T14:46:20.044868Z",
"structure_string": "K2 Fe2 Se4\n1.0\n5.858892 3.660769 0.000000\n-5.858892 3.660769 0.000000\n0.000000 2.149578 5.191609\nK Fe Se\n2 2 4\ndirect\n0.361926 0.638074 0.250000 K\n0.638074 0.361926 0.750000 K\n0.998097 0.001903 0.250000 Fe\n0.001903 0.998097 0.750000 Fe\n0.083409 0.309004 0.900544 Se\n0.690996 0.916591 0.599456 Se\n0.916591 0.690996 0.099456 Se\n0.309004 0.083409 0.400544 Se\n",
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{
"id": "mp-1219391",
"created_at": "2022-09-04T14:46:20.056434Z",
"structure_string": "Sm1 Er1 Ti2 Fe22\n1.0\n2.352826 6.013546 0.000000\n-2.352826 6.013546 0.000000\n0.000000 0.010248 12.023593\nSm Er Ti Fe\n1 1 2 22\ndirect\n0.497327 0.497327 0.497927 Sm\n0.997121 0.997121 0.996738 Er\n0.683881 0.683881 0.685390 Ti\n0.184242 0.184242 0.182707 Ti\n0.609902 0.609902 0.890773 Fe\n0.112432 0.112432 0.388533 Fe\n0.888683 0.888683 0.613776 Fe\n0.390555 0.390555 0.108918 Fe\n0.113685 0.113685 0.615016 Fe\n0.612115 0.612115 0.110951 Fe\n0.384904 0.384904 0.885113 Fe\n0.883616 0.883616 0.383129 Fe\n0.749761 0.247993 0.751583 Fe\n0.248958 0.748971 0.248510 Fe\n0.247993 0.749761 0.751583 Fe\n0.748971 0.248958 0.248510 Fe\n0.499830 0.000937 0.499810 Fe\n0.999418 0.500384 0.998033 Fe\n0.000937 0.499830 0.499810 Fe\n0.500384 0.999418 0.998033 Fe\n0.321245 0.321245 0.679659 Fe\n0.821609 0.821609 0.176347 Fe\n0.177615 0.177615 0.822026 Fe\n0.678596 0.678596 0.320916 Fe\n0.823406 0.823406 0.823658 Fe\n0.322814 0.322814 0.322551 Fe\n",
"nsites": 26,
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"elements": [
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"Ti",
"Fe"
],
"chemical_system": "Er-Fe-Sm-Ti",
"density": 8.01350409681627,
"density_atomic": 0.07641676302905002,
"volume": 340.23948371270365,
"volume_molar": 7.880654088567804,
"formula_full": "Sm1 Er1 Ti2 Fe22",
"formula_reduced": "SmEr(TiFe11)2",
"formula_anonymous": "ABC2D22",
"energy": -213.19395377,
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"energy_uncorrected": -213.19395377,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:22.841000Z",
"spacegroup": 8
},
{
"id": "mp-29432",
"created_at": "2022-09-04T14:46:20.064577Z",
"structure_string": "Na4 Sc4 Cl16\n1.0\n6.351226 0.000000 0.000000\n0.000000 6.432787 0.000000\n0.000000 0.000000 15.713815\nNa Sc Cl\n4 4 16\ndirect\n0.000000 0.250000 0.320251 Na\n0.500000 0.750000 0.179749 Na\n0.000000 0.750000 0.679749 Na\n0.500000 0.250000 0.820251 Na\n0.000000 0.250000 0.070285 Sc\n0.500000 0.250000 0.570285 Sc\n0.000000 0.750000 0.929715 Sc\n0.500000 0.750000 0.429715 Sc\n0.268953 0.606226 0.322976 Cl\n0.778625 0.428389 0.950843 Cl\n0.278625 0.571611 0.549157 Cl\n0.721375 0.928389 0.549157 Cl\n0.768953 0.393774 0.177024 Cl\n0.231047 0.606226 0.822976 Cl\n0.731047 0.893774 0.322976 Cl\n0.231047 0.106226 0.177024 Cl\n0.268953 0.106226 0.677024 Cl\n0.731047 0.393774 0.677024 Cl\n0.221375 0.571611 0.049157 Cl\n0.768953 0.893774 0.822976 Cl\n0.778625 0.928389 0.049157 Cl\n0.278625 0.071611 0.450843 Cl\n0.721375 0.428389 0.450843 Cl\n0.221375 0.071611 0.950843 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Sc",
"Cl"
],
"chemical_system": "Cl-Na-Sc",
"density": 2.1701441789336195,
"density_atomic": 0.0373828895508352,
"volume": 642.0049463368408,
"volume_molar": 16.109350647736257,
"formula_full": "Na4 Sc4 Cl16",
"formula_reduced": "NaScCl4",
"formula_anonymous": "ABC4",
"energy": -118.40436771,
"energy_per_atom": -4.93351532125,
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"energy_uncorrected": -108.58036771000002,
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"total_magnetization": 2.59e-05,
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"updated_at": "2021-11-28T01:37:28.967000Z",
"spacegroup": 60
},
{
"id": "mp-775924",
"created_at": "2022-09-04T14:46:20.071020Z",
"structure_string": "Li3 V4 O7 F5\n1.0\n-5.061442 -0.021605 0.027007\n2.498273 -4.768302 0.055474\n-0.113009 2.945608 8.436385\nLi V O F\n3 4 7 5\ndirect\n0.796256 0.611709 0.600739 Li\n0.555975 0.135268 0.854754 Li\n0.437308 0.867531 0.138087 Li\n0.801361 0.509782 0.260803 V\n0.528055 0.984109 0.481238 V\n0.198758 0.471961 0.761048 V\n0.015475 0.022128 0.997923 V\n0.817460 0.260873 0.680680 O\n0.798248 0.210914 0.070180 O\n0.724182 0.250837 0.376542 O\n0.682791 0.744668 0.437501 O\n0.246700 0.264466 0.878939 O\n0.181181 0.767413 0.933024 O\n0.188423 0.748846 0.308201 O\n0.742767 0.728909 0.122917 F\n0.677548 0.767096 0.807709 F\n0.323723 0.244033 0.180976 F\n0.343076 0.272204 0.580164 F\n0.250090 0.769884 0.631316 F\n",
"nsites": 19,
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"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4945837440737404,
"density_atomic": 0.09264923744702688,
"volume": 205.07454268971657,
"volume_molar": 6.4999355914215915,
"formula_full": "Li3 V4 O7 F5",
"formula_reduced": "Li3V4O7F5",
"formula_anonymous": "A3B4C5D7",
"energy": -137.48293945,
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"band_gap": 0.8665,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.144000Z",
"spacegroup": 1
},
{
"id": "mp-7126",
"created_at": "2022-09-04T14:46:20.077038Z",
"structure_string": "Ti4 Sn4 Sb4\n1.0\n0.000000 4.919200 9.785254\n2.755263 0.000000 9.785254\n2.755263 4.919200 0.000000\nTi Sn Sb\n4 4 4\ndirect\n0.123571 0.123571 0.376429 Ti\n0.376429 0.376429 0.123571 Ti\n0.126429 0.126429 0.873571 Ti\n0.873571 0.873571 0.126429 Ti\n0.417231 0.082769 0.417231 Sn\n0.082769 0.417231 0.082769 Sn\n0.832769 0.167231 0.832769 Sn\n0.167231 0.832769 0.167231 Sn\n0.672320 0.672320 0.827680 Sb\n0.827680 0.827680 0.672320 Sb\n0.577680 0.577680 0.422320 Sb\n0.422320 0.422320 0.577680 Sb\n",
"nsites": 12,
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"elements": [
"Ti",
"Sn",
"Sb"
],
"chemical_system": "Sb-Sn-Ti",
"density": 7.220209932191265,
"density_atomic": 0.045239896936673414,
"volume": 265.25259367406477,
"volume_molar": 13.311570467169197,
"formula_full": "Ti4 Sn4 Sb4",
"formula_reduced": "TiSnSb",
"formula_anonymous": "ABC",
"energy": -68.87415501,
"energy_per_atom": -5.7395129175,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:22.379000Z",
"spacegroup": 70
},
{
"id": "mp-777574",
"created_at": "2022-09-04T14:46:20.044619Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.769235 0.015113 0.000000\n0.014296 4.783535 0.000000\n0.000000 0.000000 15.600011\nFe O F\n10 6 14\ndirect\n0.961114 0.952917 0.000000 Fe\n0.028282 0.018485 0.204592 Fe\n0.020597 0.973976 0.399056 Fe\n0.020597 0.973976 0.600944 Fe\n0.028282 0.018485 0.795408 Fe\n0.498145 0.489536 0.098717 Fe\n0.483368 0.520831 0.500000 Fe\n0.466289 0.511360 0.291639 Fe\n0.466289 0.511360 0.708361 Fe\n0.498145 0.489536 0.901283 Fe\n0.200484 0.809875 0.303590 O\n0.183642 0.808866 0.500000 O\n0.200484 0.809875 0.696410 O\n0.323197 0.319782 0.196402 O\n0.323197 0.319782 0.803598 O\n0.673582 0.659595 0.000000 O\n0.207250 0.795886 0.101490 F\n0.207250 0.795886 0.898510 F\n0.289130 0.280330 0.000000 F\n0.301213 0.300463 0.395806 F\n0.301213 0.300463 0.604194 F\n0.709634 0.707987 0.199286 F\n0.697060 0.698902 0.393998 F\n0.697060 0.698902 0.606002 F\n0.709634 0.707987 0.800714 F\n0.803802 0.196135 0.102740 F\n0.797949 0.198511 0.500000 F\n0.799655 0.217086 0.308387 F\n0.803802 0.196135 0.897260 F\n0.799655 0.217086 0.691613 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.294559092273005,
"density_atomic": 0.08429518821522002,
"volume": 355.8922001977726,
"volume_molar": 7.144109749923621,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
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"energy": -207.84022343,
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"updated_at": "2021-11-28T01:37:28.586000Z",
"spacegroup": 6
},
{
"id": "mp-1177397",
"created_at": "2022-09-04T14:46:20.048322Z",
"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.240602 0.000000 0.000000\n-2.599434 4.551578 0.000000\n-0.381752 -0.665696 20.917827\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.347726 0.321090 0.666102 Li\n0.320815 0.347378 0.915961 Li\n0.349166 0.320990 0.166037 Li\n0.320915 0.349206 0.416494 Li\n0.662291 0.650729 0.791047 Li\n0.649254 0.661239 0.541104 Li\n0.661243 0.651017 0.291163 Li\n0.651193 0.661241 0.041005 Li\n0.996960 0.328937 0.058321 Mn\n0.998240 0.678727 0.932913 Mn\n0.996649 0.674985 0.433508 Mn\n0.676543 0.998442 0.683303 Mn\n0.676707 0.996279 0.183404 Mn\n0.329068 0.997148 0.308589 Mn\n0.002656 0.334145 0.558653 Fe\n0.326602 0.000990 0.808537 Fe\n0.658665 0.003069 0.936571 B\n0.659666 0.003265 0.437767 B\n0.994201 0.332587 0.811915 B\n0.995527 0.334428 0.312124 B\n0.003419 0.659691 0.687294 B\n0.002596 0.658230 0.187036 B\n0.333870 0.994077 0.562076 B\n0.334565 0.995525 0.062029 B\n0.747270 0.068803 0.791934 O\n0.753869 0.068262 0.291038 O\n0.931765 0.252489 0.951907 O\n0.422209 0.035892 0.915965 O\n0.932567 0.252631 0.452937 O\n0.422617 0.035650 0.416911 O\n0.970925 0.581962 0.826625 O\n0.349314 0.264888 0.568788 O\n0.959383 0.576342 0.327563 O\n0.362403 0.270472 0.069274 O\n0.267125 0.350845 0.818550 O\n0.270463 0.362248 0.319470 O\n0.727174 0.627882 0.694270 O\n0.726866 0.626017 0.194387 O\n0.626446 0.726927 0.943818 O\n0.035916 0.422981 0.666457 O\n0.628059 0.727313 0.444759 O\n0.036137 0.421890 0.166401 O\n0.581696 0.968725 0.576740 O\n0.576472 0.959329 0.077442 O\n0.068384 0.746122 0.542192 O\n0.068332 0.753936 0.040912 O\n0.252988 0.932196 0.702746 O\n0.251885 0.931582 0.202168 O\n",
"nsites": 48,
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"elements": [
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"Mn",
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"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2192853376589268,
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"volume": 498.9531108794224,
"volume_molar": 6.259928888241186,
"formula_full": "Li8 Mn6 Fe2 B8 O24",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -377.93649494,
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"updated_at": "2021-11-28T01:37:22.090000Z",
"spacegroup": 1
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{
"id": "mp-1207876",
"created_at": "2022-09-04T14:46:20.053107Z",
"structure_string": "Zn4 H24 N8 O24\n1.0\n6.130571 0.000000 0.000000\n0.000000 10.303050 0.000000\n0.000000 0.000000 13.156048\nZn H N O\n4 24 8 24\ndirect\n0.522253 0.750000 0.930739 Zn\n0.477747 0.250000 0.069261 Zn\n0.022253 0.250000 0.569261 Zn\n0.977747 0.750000 0.430739 Zn\n0.643000 0.750000 0.755110 H\n0.357000 0.250000 0.244890 H\n0.143000 0.250000 0.744890 H\n0.857000 0.750000 0.255110 H\n0.731060 0.750000 0.453013 H\n0.268940 0.250000 0.546987 H\n0.231060 0.250000 0.046987 H\n0.768940 0.750000 0.953013 H\n0.564932 0.602081 0.939051 H\n0.435068 0.397919 0.060949 H\n0.064932 0.397919 0.560949 H\n0.435068 0.102081 0.060949 H\n0.935068 0.602081 0.439051 H\n0.564932 0.897919 0.939051 H\n0.935068 0.897919 0.439051 H\n0.064932 0.102081 0.560949 H\n0.520164 0.750000 0.749946 H\n0.479836 0.250000 0.250054 H\n0.020164 0.250000 0.750054 H\n0.979836 0.750000 0.249946 H\n0.267769 0.750000 0.911463 H\n0.732231 0.250000 0.088537 H\n0.767769 0.250000 0.588537 H\n0.232231 0.750000 0.411463 H\n0.561457 0.506522 0.632813 N\n0.438543 0.493478 0.367187 N\n0.061457 0.493478 0.867187 N\n0.438543 0.006522 0.367187 N\n0.938543 0.506522 0.132813 N\n0.561457 0.993478 0.632813 N\n0.938543 0.993478 0.132813 N\n0.061457 0.006522 0.867187 N\n0.554382 0.114376 0.651878 O\n0.445618 0.885624 0.348122 O\n0.054382 0.885624 0.848122 O\n0.445618 0.614376 0.348122 O\n0.945618 0.114376 0.151878 O\n0.554382 0.385624 0.651878 O\n0.945618 0.385624 0.151878 O\n0.054382 0.614376 0.848122 O\n0.739066 0.563355 0.622880 O\n0.260934 0.436645 0.377120 O\n0.239066 0.436645 0.877120 O\n0.260934 0.063355 0.377120 O\n0.760934 0.563355 0.122880 O\n0.739066 0.936645 0.622880 O\n0.760934 0.936645 0.122880 O\n0.239066 0.063355 0.877120 O\n0.882380 0.065098 0.873655 O\n0.117620 0.934902 0.126345 O\n0.382380 0.934902 0.626345 O\n0.117620 0.565098 0.126345 O\n0.617620 0.065098 0.373655 O\n0.882380 0.434902 0.873655 O\n0.617620 0.434902 0.373655 O\n0.382380 0.565098 0.626345 O\n",
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],
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"volume": 830.9830843004498,
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"formula_full": "Zn4 H24 N8 O24",
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"spacegroup": 62
},
{
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{
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}