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{
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"results": [
{
"id": "mp-761969",
"created_at": "2022-09-04T14:46:03.036811Z",
"structure_string": "Li4 Fe3 Ni3 Sb2 O16\n1.0\n-5.907947 0.000000 0.000000\n2.922821 5.143717 0.000000\n-0.020842 -0.122379 -9.703019\nLi Fe Ni Sb O\n4 3 3 2 16\ndirect\n0.667623 0.332204 0.901729 Li\n0.996204 0.990057 0.988072 Li\n0.998463 0.999140 0.491102 Li\n0.332615 0.670678 0.404628 Li\n0.340094 0.171617 0.212917 Fe\n0.832784 0.172047 0.214116 Fe\n0.166181 0.337373 0.715091 Fe\n0.829584 0.659387 0.213490 Ni\n0.168801 0.829409 0.712826 Ni\n0.659445 0.825988 0.712630 Ni\n0.664665 0.335046 0.488074 Sb\n0.337613 0.668664 0.984086 Sb\n0.330989 0.167501 0.596173 O\n0.519105 0.034647 0.346018 O\n0.667394 0.332324 0.108462 O\n0.999447 0.997603 0.302173 O\n0.992465 0.987840 0.798454 O\n0.838964 0.176401 0.594401 O\n0.509519 0.477891 0.348836 O\n0.964472 0.482415 0.347725 O\n0.167136 0.335979 0.095151 O\n0.831910 0.676699 0.593714 O\n0.033680 0.518583 0.846065 O\n0.476163 0.504827 0.847748 O\n0.337711 0.674717 0.615169 O\n0.173780 0.840093 0.092612 O\n0.491999 0.963233 0.842047 O\n0.670891 0.837636 0.094331 O\n",
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"volume": 294.8631757738882,
"volume_molar": 6.3418126766106315,
"formula_full": "Li4 Fe3 Ni3 Sb2 O16",
"formula_reduced": "Li4Fe3Ni3(SbO8)2",
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"spacegroup": 1
},
{
"id": "mp-1204777",
"created_at": "2022-09-04T14:46:03.046338Z",
"structure_string": "Zn4 H48 C24 S16 N8\n1.0\n8.123193 4.788013 0.000000\n-8.123193 4.788013 0.000000\n0.000000 2.214873 18.665929\nZn H C S N\n4 48 24 16 8\ndirect\n0.094369 0.879538 0.361438 Zn\n0.120462 0.905631 0.138562 Zn\n0.905631 0.120462 0.638562 Zn\n0.879538 0.094369 0.861438 Zn\n0.207069 0.476417 0.198058 H\n0.523583 0.792931 0.301942 H\n0.792931 0.523583 0.801942 H\n0.476417 0.207069 0.698058 H\n0.016797 0.310043 0.235226 H\n0.689957 0.983203 0.264774 H\n0.983203 0.689957 0.764774 H\n0.310043 0.016797 0.735226 H\n0.132660 0.470932 0.288523 H\n0.529068 0.867340 0.211477 H\n0.867340 0.529068 0.711477 H\n0.470932 0.132660 0.788523 H\n0.297540 0.464926 0.354584 H\n0.535074 0.702460 0.145416 H\n0.702460 0.535074 0.645416 H\n0.464926 0.297540 0.854584 H\n0.427671 0.381500 0.330906 H\n0.618500 0.572329 0.169094 H\n0.572329 0.618500 0.669094 H\n0.381500 0.427671 0.830906 H\n0.238901 0.258474 0.384118 H\n0.741526 0.761099 0.115882 H\n0.761099 0.741526 0.615882 H\n0.258474 0.238901 0.884118 H\n0.423474 0.652691 0.472589 H\n0.347309 0.576526 0.027411 H\n0.576526 0.347309 0.527411 H\n0.652691 0.423474 0.972589 H\n0.381748 0.600919 0.567264 H\n0.399081 0.618252 0.932736 H\n0.618252 0.399081 0.432736 H\n0.600919 0.381748 0.067264 H\n0.224611 0.498384 0.510543 H\n0.501616 0.775389 0.989457 H\n0.775389 0.501616 0.489457 H\n0.498384 0.224611 0.010543 H\n0.263710 0.894776 0.598182 H\n0.105224 0.736290 0.901818 H\n0.736290 0.105224 0.401818 H\n0.894776 0.263710 0.098182 H\n0.280756 0.726941 0.638693 H\n0.273059 0.719244 0.861307 H\n0.719244 0.273059 0.361307 H\n0.726941 0.280756 0.138693 H\n0.455697 0.897040 0.591243 H\n0.102960 0.544303 0.908757 H\n0.544303 0.102960 0.408757 H\n0.897040 0.455697 0.091243 H\n0.140066 0.396769 0.247373 C\n0.603231 0.859934 0.252627 C\n0.859934 0.603231 0.752627 C\n0.396769 0.140066 0.747373 C\n0.300913 0.355724 0.339882 C\n0.644276 0.699087 0.160118 C\n0.699087 0.644276 0.660118 C\n0.355724 0.300913 0.839882 C\n0.221567 0.188177 0.239235 C\n0.811823 0.778433 0.260765 C\n0.778433 0.811823 0.760765 C\n0.188177 0.221567 0.739235 C\n0.213031 0.781725 0.475526 C\n0.218275 0.786969 0.024474 C\n0.786969 0.218275 0.524474 C\n0.781725 0.213031 0.975526 C\n0.330527 0.615416 0.518418 C\n0.384584 0.669473 0.981582 C\n0.669473 0.384584 0.481582 C\n0.615416 0.330527 0.018418 C\n0.322734 0.819939 0.592653 C\n0.180061 0.677266 0.907347 C\n0.677266 0.180061 0.407347 C\n0.819939 0.322734 0.092653 C\n0.841936 0.854039 0.343122 S\n0.145961 0.158064 0.156878 S\n0.158064 0.145961 0.656878 S\n0.854039 0.841936 0.843122 S\n0.304603 0.074122 0.274738 S\n0.925878 0.695397 0.225262 S\n0.695397 0.925878 0.725262 S\n0.074122 0.304603 0.774738 S\n0.175557 0.685991 0.397362 S\n0.314009 0.824443 0.102638 S\n0.824443 0.314009 0.602638 S\n0.685991 0.175557 0.897362 S\n0.159264 0.931210 0.483581 S\n0.068790 0.840736 0.016419 S\n0.840736 0.068790 0.516419 S\n0.931210 0.159264 0.983581 S\n0.220571 0.308056 0.274292 N\n0.691944 0.779429 0.225708 N\n0.779429 0.691944 0.725708 N\n0.308056 0.220571 0.774292 N\n0.282054 0.739758 0.526870 N\n0.260242 0.717946 0.973130 N\n0.717946 0.260242 0.473130 N\n0.739758 0.282054 0.026870 N\n",
"nsites": 100,
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"elements": [
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"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S-Zn",
"density": 1.3990857894434723,
"density_atomic": 0.0688713033860502,
"volume": 1451.9835560459987,
"volume_molar": 8.744049355714354,
"formula_full": "Zn4 H48 C24 S16 N8",
"formula_reduced": "ZnH12C6(S2N)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -545.6212561,
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"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -534.6852561,
"band_gap": 2.4966,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.042000Z",
"spacegroup": 15
},
{
"id": "mp-1190423",
"created_at": "2022-09-04T14:46:03.051131Z",
"structure_string": "Na4 Se4 O14\n1.0\n7.161010 0.000000 0.000000\n0.860388 7.160895 0.000000\n0.845007 3.006216 6.571711\nNa Se O\n4 4 14\ndirect\n0.348568 0.733505 0.393775 Na\n0.651432 0.266495 0.606225 Na\n0.089263 0.276111 0.234691 Na\n0.910737 0.723889 0.765309 Na\n0.144124 0.243095 0.726151 Se\n0.855876 0.756905 0.273849 Se\n0.390338 0.801315 0.864821 Se\n0.609662 0.198685 0.135179 Se\n0.047437 0.355510 0.872518 O\n0.952563 0.644490 0.127482 O\n0.315279 0.361868 0.559543 O\n0.684721 0.638132 0.440457 O\n0.992599 0.173167 0.616129 O\n0.007401 0.826833 0.383871 O\n0.260568 0.752176 0.721107 O\n0.739432 0.247824 0.278893 O\n0.591208 0.897524 0.749506 O\n0.408792 0.102476 0.250494 O\n0.399003 0.635430 0.102952 O\n0.600997 0.364570 0.897048 O\n0.251545 0.012411 0.916609 O\n0.748455 0.987589 0.083391 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Na-O-Se",
"density": 3.1131659238874407,
"density_atomic": 0.06528338102204677,
"volume": 336.99235020579596,
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"formula_full": "Na4 Se4 O14",
"formula_reduced": "Na2Se2O7",
"formula_anonymous": "A2B2C7",
"energy": -121.43015883,
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"updated_at": "2021-11-28T01:37:15.239000Z",
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},
{
"id": "mp-1210804",
"created_at": "2022-09-04T14:46:03.055956Z",
"structure_string": "Li4 Zn2 Ge2 S8\n1.0\n6.349996 0.000000 0.000000\n0.000000 6.869031 0.000000\n0.000000 0.000000 7.525580\nLi Zn Ge S\n4 2 2 8\ndirect\n0.509627 0.827579 0.249990 Li\n0.009627 0.172421 0.250010 Li\n0.009627 0.172421 0.749990 Li\n0.509627 0.827579 0.750010 Li\n0.505651 0.351854 0.000000 Zn\n0.005651 0.648146 0.500000 Zn\n0.003780 0.663137 0.000000 Ge\n0.503780 0.336863 0.500000 Ge\n0.878536 0.359072 0.000000 S\n0.378536 0.640928 0.500000 S\n0.893732 0.826893 0.242536 S\n0.393732 0.173107 0.257464 S\n0.393732 0.173107 0.742536 S\n0.893732 0.826893 0.757464 S\n0.357816 0.664356 0.000000 S\n0.857816 0.335644 0.500000 S\n",
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"elements": [
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],
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"density": 2.834812698049025,
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"volume": 328.2531519136537,
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"formula_full": "Li4 Zn2 Ge2 S8",
"formula_reduced": "Li2ZnGeS4",
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{
"id": "mp-623064",
"created_at": "2022-09-04T14:46:03.040640Z",
"structure_string": "Re4 N8 O8 F32\n1.0\n5.863041 0.000000 0.000000\n0.000000 9.032708 0.000000\n0.000000 0.000000 12.488254\nRe N O F\n4 8 8 32\ndirect\n0.250000 0.724923 0.370600 Re\n0.750000 0.775077 0.870600 Re\n0.750000 0.275077 0.629400 Re\n0.250000 0.224923 0.129400 Re\n0.250000 0.990093 0.736762 N\n0.750000 0.009907 0.263238 N\n0.250000 0.244738 0.430627 N\n0.250000 0.744738 0.069373 N\n0.250000 0.490093 0.763238 N\n0.750000 0.509907 0.236762 N\n0.750000 0.755262 0.569373 N\n0.750000 0.255262 0.930627 N\n0.250000 0.057214 0.811133 O\n0.250000 0.628520 0.040997 O\n0.750000 0.942786 0.188867 O\n0.750000 0.371480 0.959003 O\n0.250000 0.128520 0.459003 O\n0.250000 0.557214 0.688867 O\n0.750000 0.442786 0.311133 O\n0.750000 0.871480 0.540997 O\n0.045862 0.398505 0.119711 F\n0.545771 0.278871 0.756517 F\n0.250000 0.019539 0.173210 F\n0.545862 0.101495 0.619711 F\n0.027324 0.361759 0.570763 F\n0.954138 0.101495 0.619711 F\n0.472676 0.861759 0.929237 F\n0.250000 0.273823 0.977187 F\n0.750000 0.480461 0.673210 F\n0.972676 0.138241 0.070763 F\n0.454138 0.398505 0.119711 F\n0.045771 0.721129 0.243483 F\n0.750000 0.226177 0.477187 F\n0.954138 0.601495 0.880289 F\n0.454229 0.221129 0.256517 F\n0.045862 0.898505 0.380289 F\n0.527324 0.138241 0.070763 F\n0.545862 0.601495 0.880289 F\n0.750000 0.980461 0.826790 F\n0.750000 0.726177 0.022813 F\n0.545771 0.778871 0.743483 F\n0.972676 0.638241 0.429237 F\n0.045771 0.221129 0.256517 F\n0.954229 0.278871 0.756517 F\n0.250000 0.773823 0.522813 F\n0.954229 0.778871 0.743483 F\n0.027324 0.861759 0.929237 F\n0.454138 0.898505 0.380289 F\n0.250000 0.519539 0.326790 F\n0.472676 0.361759 0.570763 F\n0.527324 0.638241 0.429237 F\n0.454229 0.721129 0.243483 F\n",
"nsites": 52,
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"elements": [
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"formula_full": "Re4 N8 O8 F32",
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"updated_at": "2021-11-28T01:37:18.653000Z",
"spacegroup": 62
},
{
"id": "mp-1521869",
"created_at": "2022-09-04T14:46:03.065934Z",
"structure_string": "Sr1 Ca1 Cr4 O12\n1.0\n0.000000 3.784798 3.736603\n0.000000 -3.784798 3.736603\n7.512000 0.000000 0.000000\nSr Ca Cr O\n1 1 4 12\ndirect\n0.988331 0.988331 0.500000 Sr\n0.513689 0.513689 0.000000 Ca\n0.494231 0.000476 0.752040 Cr\n0.494231 0.000476 0.247960 Cr\n0.000476 0.494231 0.247960 Cr\n0.000476 0.494231 0.752040 Cr\n0.772819 0.229306 0.755255 O\n0.229306 0.772819 0.755255 O\n0.229306 0.772819 0.244745 O\n0.772819 0.229306 0.244745 O\n0.722546 0.722546 0.726358 O\n0.282252 0.282252 0.784064 O\n0.282252 0.282252 0.215936 O\n0.722546 0.722546 0.273642 O\n0.520915 0.963049 0.000000 O\n0.481193 0.027861 0.500000 O\n0.963049 0.520915 0.000000 O\n0.027861 0.481193 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ca-Cr-O-Sr",
"density": 4.123922948059137,
"density_atomic": 0.08471635595786885,
"volume": 212.47372831937864,
"volume_molar": 7.108592776340535,
"formula_full": "Sr1 Ca1 Cr4 O12",
"formula_reduced": "SrCaCr4O12",
"formula_anonymous": "ABC4D12",
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"spacegroup": 38
},
{
"id": "mp-1376144",
"created_at": "2022-09-04T14:46:03.072470Z",
"structure_string": "Mg4 Cr2 Ir2 O12\n1.0\n5.300982 0.000000 0.000000\n0.000000 5.140740 0.000000\n0.000000 5.156464 7.533312\nMg Cr Ir O\n4 2 2 12\ndirect\n0.942313 0.242771 0.750798 Mg\n0.442313 0.757229 0.749202 Mg\n0.557687 0.242771 0.250798 Mg\n0.057687 0.757229 0.249202 Mg\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.428979 0.616985 0.250924 O\n0.181853 0.887863 0.932253 O\n0.183140 0.253397 0.570083 O\n0.683140 0.746603 0.929917 O\n0.681853 0.112137 0.567747 O\n0.928979 0.383015 0.249076 O\n0.071021 0.616985 0.750924 O\n0.318147 0.887863 0.432253 O\n0.316860 0.253397 0.070083 O\n0.818147 0.112137 0.067747 O\n0.816860 0.746603 0.429917 O\n0.571021 0.383015 0.749076 O\n",
"nsites": 20,
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"elements": [
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"Ir",
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"formula_full": "Mg4 Cr2 Ir2 O12",
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{
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