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{
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"results": [
{
"id": "mp-1181463",
"created_at": "2022-09-04T14:42:40.355600Z",
"structure_string": "Ga4 C8 N4 Cl16\n1.0\n7.377750 0.000000 0.000000\n0.000000 10.261313 0.000000\n0.000000 0.000000 12.217100\nGa C N Cl\n4 8 4 16\ndirect\n0.250000 0.238644 0.021451 Ga\n0.250000 0.261356 0.521451 Ga\n0.750000 0.761356 0.978549 Ga\n0.750000 0.738644 0.478549 Ga\n0.250000 0.784605 0.133638 C\n0.250000 0.715395 0.633638 C\n0.750000 0.215395 0.866362 C\n0.750000 0.284605 0.366362 C\n0.250000 0.018280 0.200282 C\n0.250000 0.481720 0.700282 C\n0.750000 0.981720 0.799718 C\n0.750000 0.518280 0.299718 C\n0.250000 0.899636 0.151037 N\n0.250000 0.600364 0.651037 N\n0.750000 0.100364 0.848963 N\n0.750000 0.399636 0.348963 N\n0.250000 0.178199 0.854243 Cl\n0.250000 0.321801 0.354243 Cl\n0.750000 0.821801 0.145757 Cl\n0.750000 0.678199 0.645757 Cl\n0.040964 0.118144 0.122936 Cl\n0.459036 0.381856 0.622936 Cl\n0.540964 0.881856 0.877064 Cl\n0.959036 0.618144 0.377064 Cl\n0.959036 0.881856 0.877064 Cl\n0.540964 0.618144 0.377064 Cl\n0.459036 0.118144 0.122936 Cl\n0.040964 0.381856 0.622936 Cl\n0.250000 0.438896 0.063242 Cl\n0.250000 0.061104 0.563242 Cl\n0.750000 0.561104 0.936758 Cl\n0.750000 0.938896 0.436758 Cl\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-N",
"density": 1.7922329681815508,
"density_atomic": 0.03459831750072589,
"volume": 924.9004666001064,
"volume_molar": 17.405877496423496,
"formula_full": "Ga4 C8 N4 Cl16",
"formula_reduced": "GaC2NCl4",
"formula_anonymous": "ABC2D4",
"energy": -155.70086746,
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"updated_at": "2021-11-28T01:36:02.301000Z",
"spacegroup": 62
},
{
"id": "mp-1244900",
"created_at": "2022-09-04T14:42:40.363725Z",
"structure_string": "Ga32 O48\n1.0\n10.179935 0.345261 0.262737\n0.351495 10.422160 -0.016356\n0.267135 -0.009703 9.865022\nGa O\n32 48\ndirect\n0.136055 0.776517 0.093505 Ga\n0.894974 0.173290 0.692651 Ga\n0.396234 0.866375 0.276403 Ga\n0.228424 0.249792 0.979717 Ga\n0.360574 0.695201 0.800323 Ga\n0.065161 0.263363 0.407624 Ga\n0.807535 0.472615 0.784809 Ga\n0.911722 0.772616 0.387087 Ga\n0.112358 0.014332 0.867573 Ga\n0.528102 0.209286 0.017010 Ga\n0.583328 0.125051 0.686046 Ga\n0.101616 0.954686 0.398056 Ga\n0.874703 0.485011 0.250607 Ga\n0.406026 0.588485 0.531414 Ga\n0.754943 0.350971 0.513272 Ga\n0.059646 0.645182 0.664125 Ga\n0.255453 0.143622 0.666274 Ga\n0.816801 0.274400 0.022915 Ga\n0.329938 0.556218 0.046852 Ga\n0.875291 0.714916 0.919388 Ga\n0.406876 0.951267 0.973769 Ga\n0.418220 0.377018 0.767228 Ga\n0.145479 0.562402 0.348437 Ga\n0.486692 0.900092 0.581510 Ga\n0.045435 0.495569 0.974068 Ga\n0.597127 0.694466 0.019492 Ga\n0.001748 0.042062 0.136821 Ga\n0.364681 0.330510 0.444468 Ga\n0.752022 0.990529 0.955366 Ga\n0.639721 0.728837 0.353692 Ga\n0.565848 0.438920 0.249492 Ga\n0.813473 0.888617 0.639292 Ga\n0.238226 0.691616 0.949892 O\n0.238172 0.640297 0.668301 O\n0.644472 0.315119 0.082605 O\n0.736424 0.489814 0.624012 O\n0.457801 0.731450 0.633550 O\n0.573116 0.034946 0.980903 O\n0.456155 0.404913 0.586621 O\n0.540731 0.248164 0.823020 O\n0.993722 0.515256 0.792134 O\n0.037312 0.910594 0.994675 O\n0.630342 0.947083 0.682489 O\n0.082448 0.155035 0.998681 O\n0.840594 0.022176 0.784697 O\n0.754772 0.784162 0.492307 O\n0.750608 0.824264 0.000792 O\n0.741039 0.389746 0.327858 O\n0.032507 0.654297 0.473555 O\n0.292318 0.989280 0.828918 O\n0.224222 0.232339 0.493669 O\n0.265431 0.281225 0.790386 O\n0.285299 0.498100 0.433341 O\n0.298042 0.904812 0.125782 O\n0.022641 0.865442 0.249600 O\n0.924606 0.763373 0.740046 O\n0.995929 0.656686 0.043587 O\n0.742085 0.591022 0.919953 O\n0.832734 0.100255 0.079156 O\n0.915728 0.406138 0.079409 O\n0.480844 0.787038 0.907501 O\n0.843838 0.296732 0.835004 O\n0.361941 0.165261 0.060410 O\n0.936769 0.283692 0.543819 O\n0.501682 0.545196 0.106921 O\n0.219749 0.643780 0.203330 O\n0.039698 0.422900 0.318636 O\n0.527915 0.886784 0.400867 O\n0.425473 0.082802 0.603180 O\n0.952805 0.924256 0.506229 O\n0.080480 0.094482 0.702355 O\n0.419339 0.524794 0.860634 O\n0.203626 0.422986 0.031925 O\n0.818567 0.655715 0.274090 O\n0.721105 0.190113 0.587819 O\n0.540754 0.584250 0.389180 O\n0.467201 0.304091 0.294554 O\n0.267471 0.894206 0.421797 O\n0.556052 0.778321 0.187094 O\n0.056886 0.113191 0.302605 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Ga",
"O"
],
"chemical_system": "Ga-O",
"density": 4.766976195041549,
"density_atomic": 0.07657586005870037,
"volume": 1044.7156576325071,
"volume_molar": 7.8642809305486585,
"formula_full": "Ga32 O48",
"formula_reduced": "Ga2O3",
"formula_anonymous": "A2B3",
"energy": -504.16275924,
"energy_per_atom": -6.3020344905000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -471.18675924,
"band_gap": 2.0373,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.131000Z",
"spacegroup": 1
},
{
"id": "mp-1035190",
"created_at": "2022-09-04T14:42:40.618831Z",
"structure_string": "Mg14 Zn1 Co1 O16\n1.0\n8.540855 0.000000 0.000000\n0.000000 8.540855 0.000000\n0.000000 0.000000 4.245933\nMg Zn Co O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.250252 0.500000 Mg\n0.000000 0.749748 0.500000 Mg\n0.500000 0.249662 0.500000 Mg\n0.500000 0.750338 0.500000 Mg\n0.250252 0.000000 0.500000 Mg\n0.249662 0.500000 0.500000 Mg\n0.749748 0.000000 0.500000 Mg\n0.750338 0.500000 0.500000 Mg\n0.250534 0.250534 0.000000 Mg\n0.250534 0.749466 0.000000 Mg\n0.749466 0.250534 0.000000 Mg\n0.749466 0.749466 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Co\n0.253600 0.000000 0.000000 O\n0.247135 0.500000 0.000000 O\n0.746400 0.000000 0.000000 O\n0.752865 0.500000 0.000000 O\n0.250278 0.250278 0.500000 O\n0.250278 0.749722 0.500000 O\n0.749722 0.250278 0.500000 O\n0.749722 0.749722 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253600 0.000000 O\n0.000000 0.746400 0.000000 O\n0.500000 0.247135 0.000000 O\n0.500000 0.752865 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Zn",
"density": 3.863394745321479,
"density_atomic": 0.1033175606626751,
"volume": 309.7246953446554,
"volume_molar": 5.8287678506675995,
"formula_full": "Mg14 Zn1 Co1 O16",
"formula_reduced": "Mg14ZnCoO16",
"formula_anonymous": "ABC14D16",
"energy": -200.4664463,
"energy_per_atom": -6.264576446875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -187.8364463,
"band_gap": 2.7776000000000005,
"is_gap_direct": true,
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"total_magnetization": 2.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.763000Z",
"spacegroup": 123
},
{
"id": "mp-1220657",
"created_at": "2022-09-04T14:42:40.719255Z",
"structure_string": "Nb6 S10\n1.0\n5.864187 0.000000 0.000000\n-1.959090 6.918465 0.000000\n-0.982035 -2.840158 7.361254\nNb S\n6 10\ndirect\n0.674519 0.520984 0.983594 Nb\n0.002398 0.994555 0.001920 Nb\n0.597806 0.203835 0.203950 Nb\n0.197094 0.397986 0.397433 Nb\n0.794862 0.597534 0.605647 Nb\n0.400904 0.793663 0.800780 Nb\n0.232121 0.046510 0.304913 S\n0.052083 0.640930 0.906036 S\n0.830670 0.245943 0.501978 S\n0.631873 0.855558 0.116002 S\n0.414346 0.425655 0.691700 S\n0.901307 0.559495 0.298144 S\n0.702497 0.154253 0.895471 S\n0.501228 0.754085 0.500247 S\n0.300997 0.356157 0.094502 S\n0.098095 0.950456 0.699283 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"S"
],
"chemical_system": "Nb-S",
"density": 4.882226410083093,
"density_atomic": 0.05357357403539495,
"volume": 298.65470594568006,
"volume_molar": 11.24087923650809,
"formula_full": "Nb6 S10",
"formula_reduced": "Nb3S5",
"formula_anonymous": "A3B5",
"energy": -124.69986051,
"energy_per_atom": -7.793741281875,
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"updated_at": "2021-11-28T01:35:54.265000Z",
"spacegroup": 1
},
{
"id": "mp-1174180",
"created_at": "2022-09-04T14:42:40.811681Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.953261 0.000000 0.000000\n-1.085003 7.705406 0.000000\n-0.060999 -2.148823 7.915157\nLi Mn Co O\n6 2 2 10\ndirect\n0.794181 0.601572 0.913763 Li\n0.990929 0.993846 0.484398 Li\n0.220057 0.406928 0.108964 Li\n0.407053 0.799712 0.695499 Li\n0.585187 0.187491 0.298114 Li\n0.421401 0.811329 0.207875 Li\n0.995227 0.994611 0.008581 Mn\n0.195364 0.402536 0.596754 Mn\n0.588244 0.196132 0.795695 Co\n0.816174 0.608543 0.389669 Co\n0.428166 0.822154 0.955031 O\n0.556673 0.206132 0.556543 O\n0.798376 0.593244 0.172433 O\n0.994477 0.014104 0.766183 O\n0.183424 0.414211 0.360894 O\n0.195648 0.392280 0.840327 O\n0.431676 0.784044 0.446464 O\n0.564784 0.173984 0.039108 O\n0.829532 0.595785 0.630500 O\n0.003427 0.001364 0.233206 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9585535729276153,
"density_atomic": 0.11103837692869659,
"volume": 180.11790655804543,
"volume_molar": 5.423476933445384,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.29524206,
"energy_per_atom": -6.564762103,
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"updated_at": "2021-11-28T01:35:49.959000Z",
"spacegroup": 1
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{
"id": "mp-950214",
"created_at": "2022-09-04T14:42:40.825556Z",
"structure_string": "Cd16 Te8 Cl16 O24\n1.0\n8.370793 0.000000 0.000000\n0.000000 11.470853 0.000000\n0.000000 0.000000 16.058112\nCd Te Cl O\n16 8 16 24\ndirect\n0.895330 0.231299 0.472674 Cd\n0.653992 0.995203 0.383357 Cd\n0.604670 0.768701 0.972674 Cd\n0.895330 0.268701 0.027326 Cd\n0.846008 0.004797 0.883357 Cd\n0.346008 0.004797 0.616643 Cd\n0.104670 0.731299 0.972674 Cd\n0.653992 0.504797 0.116643 Cd\n0.395330 0.268701 0.472674 Cd\n0.846008 0.495203 0.616643 Cd\n0.153992 0.504797 0.383357 Cd\n0.104670 0.768701 0.527326 Cd\n0.395330 0.231299 0.027326 Cd\n0.604670 0.731299 0.527326 Cd\n0.346008 0.495203 0.883357 Cd\n0.153992 0.995203 0.116643 Cd\n0.286269 0.966504 0.901596 Te\n0.786269 0.533496 0.901596 Te\n0.713731 0.466504 0.401596 Te\n0.213731 0.033496 0.401596 Te\n0.713731 0.033496 0.098404 Te\n0.286269 0.533496 0.598404 Te\n0.213731 0.466504 0.098404 Te\n0.786269 0.966504 0.598404 Te\n0.346725 0.085439 0.211359 Cl\n0.428470 0.212716 0.629394 Cl\n0.153275 0.914561 0.711359 Cl\n0.428470 0.287284 0.870606 Cl\n0.846725 0.414561 0.211359 Cl\n0.653275 0.585439 0.711359 Cl\n0.346725 0.414561 0.288641 Cl\n0.071530 0.787284 0.129394 Cl\n0.653275 0.914561 0.788641 Cl\n0.153275 0.585439 0.788641 Cl\n0.571530 0.787284 0.370606 Cl\n0.071530 0.712716 0.370606 Cl\n0.846725 0.085439 0.288641 Cl\n0.928470 0.287284 0.629394 Cl\n0.928470 0.212716 0.870606 Cl\n0.571530 0.712716 0.129394 Cl\n0.197414 0.549546 0.995246 O\n0.928269 0.417269 0.418226 O\n0.147122 0.317611 0.060034 O\n0.302586 0.450454 0.495246 O\n0.852878 0.682389 0.939966 O\n0.852878 0.817611 0.560034 O\n0.571731 0.582731 0.918226 O\n0.802586 0.049546 0.495246 O\n0.147122 0.182389 0.439966 O\n0.352878 0.817611 0.939966 O\n0.071731 0.917269 0.918226 O\n0.928269 0.082731 0.081774 O\n0.697414 0.549546 0.504754 O\n0.352878 0.682389 0.560034 O\n0.071731 0.582731 0.581774 O\n0.302586 0.049546 0.004754 O\n0.647122 0.317611 0.439966 O\n0.647122 0.182389 0.060034 O\n0.802586 0.450454 0.004754 O\n0.697414 0.950454 0.995246 O\n0.197414 0.950454 0.504754 O\n0.428269 0.082731 0.418226 O\n0.571731 0.917269 0.581774 O\n0.428269 0.417269 0.081774 O\n",
"nsites": 64,
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"elements": [
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"Te",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Te",
"density": 4.060727690473788,
"density_atomic": 0.04150717485853957,
"volume": 1541.9020980858886,
"volume_molar": 14.508674176269606,
"formula_full": "Cd16 Te8 Cl16 O24",
"formula_reduced": "Cd2TeCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -284.98977753,
"energy_per_atom": -4.45296527390625,
"energy_above_hull": null,
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"band_gap": 3.171,
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"total_magnetization": 4.97e-05,
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"updated_at": "2021-11-28T01:35:55.660000Z",
"spacegroup": 56
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{
"id": "mp-510662",
"created_at": "2022-09-04T14:42:40.827100Z",
"structure_string": "Cs2 U2 Ag2 Se6\n1.0\n2.144186 -8.018342 0.000000\n2.144186 8.018342 0.000000\n0.000000 0.000000 10.942234\nCs U Ag Se\n2 2 2 6\ndirect\n0.255181 0.744819 0.750000 Cs\n0.744819 0.255181 0.250000 Cs\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.541363 0.458637 0.750000 Ag\n0.458637 0.541363 0.250000 Ag\n0.941469 0.058531 0.750000 Se\n0.058531 0.941469 0.250000 Se\n0.617138 0.382862 0.961609 Se\n0.382862 0.617138 0.038391 Se\n0.382862 0.617138 0.461609 Se\n0.617138 0.382862 0.538391 Se\n",
"nsites": 12,
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"elements": [
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"Ag",
"Se"
],
"chemical_system": "Ag-Cs-Se-U",
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"volume": 376.25564601714564,
"volume_molar": 18.88220385049987,
"formula_full": "Cs2 U2 Ag2 Se6",
"formula_reduced": "CsUAgSe3",
"formula_anonymous": "ABCD3",
"energy": -66.37520445999999,
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"spacegroup": 63
},
{
"id": "mp-34663",
"created_at": "2022-09-04T14:42:40.838044Z",
"structure_string": "Na2 As2 Se4\n1.0\n-2.796498 2.796498 5.879458\n2.796498 -2.796498 5.879458\n2.796498 2.796498 -5.879458\nNa As Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n0.480642 0.980642 0.500000 Se\n0.019358 0.519358 0.500000 Se\n0.730642 0.730642 0.000000 Se\n0.269358 0.269358 0.000000 Se\n",
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"elements": [
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"volume": 183.91887839586735,
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"formula_full": "Na2 As2 Se4",
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"formula_anonymous": "ABC2",
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