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{
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"results": [
{
"id": "mp-571313",
"created_at": "2022-09-04T14:39:46.641441Z",
"structure_string": "Hf2 Se4 Cl24\n1.0\n0.000000 6.567402 11.296454\n6.161807 0.000000 11.296454\n6.161807 6.567402 0.000000\nHf Se Cl\n2 4 24\ndirect\n0.873720 0.873720 0.626280 Hf\n0.623720 0.623720 0.376280 Hf\n0.424840 0.986247 0.026300 Se\n0.223700 0.687387 0.825160 Se\n0.986247 0.424840 0.562613 Se\n0.687387 0.223700 0.263753 Se\n0.439581 0.464387 0.265871 Cl\n0.669318 0.584188 0.641730 Cl\n0.223783 0.329407 0.449962 Cl\n0.742605 0.355841 0.399363 Cl\n0.508480 0.895984 0.325762 Cl\n0.924238 0.980226 0.741520 Cl\n0.980226 0.924238 0.354016 Cl\n0.355841 0.742605 0.502192 Cl\n0.895984 0.508480 0.269774 Cl\n0.329407 0.223783 0.996848 Cl\n0.660351 0.103068 0.183688 Cl\n0.253152 0.800038 0.920593 Cl\n0.747808 0.850637 0.894159 Cl\n0.850637 0.747808 0.507395 Cl\n0.145236 0.608270 0.665812 Cl\n0.800038 0.253152 0.026217 Cl\n0.066312 0.197107 0.589649 Cl\n0.103068 0.660351 0.052893 Cl\n0.419840 0.984129 0.785613 Cl\n0.984129 0.419840 0.810419 Cl\n0.584188 0.669318 0.104764 Cl\n0.464387 0.439581 0.830160 Cl\n0.608270 0.145236 0.580682 Cl\n0.197107 0.066312 0.146932 Cl\n",
"nsites": 30,
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"elements": [
"Hf",
"Se",
"Cl"
],
"chemical_system": "Cl-Hf-Se",
"density": 2.7674033277762637,
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"volume": 914.268645293196,
"volume_molar": 18.352848248033794,
"formula_full": "Hf2 Se4 Cl24",
"formula_reduced": "Hf(SeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -118.27281058,
"energy_per_atom": -3.942427019333333,
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"updated_at": "2021-11-28T01:34:41.203000Z",
"spacegroup": 43
},
{
"id": "mp-13225",
"created_at": "2022-09-04T14:39:46.622472Z",
"structure_string": "Dy2 Mg4 Cu18\n1.0\n2.520930 -4.366379 0.000000\n2.520930 4.366379 0.000000\n0.000000 0.000000 15.872831\nDy Mg Cu\n2 4 18\ndirect\n0.666667 0.333333 0.250000 Dy\n0.333333 0.666667 0.750000 Dy\n0.333333 0.666667 0.531364 Mg\n0.666667 0.333333 0.468636 Mg\n0.666667 0.333333 0.031364 Mg\n0.333333 0.666667 0.968636 Mg\n0.336935 0.168467 0.623136 Cu\n0.168467 0.336935 0.123136 Cu\n0.831533 0.663065 0.876864 Cu\n0.000000 0.000000 0.250000 Cu\n0.168467 0.336935 0.376864 Cu\n0.663065 0.831533 0.376864 Cu\n0.831533 0.168467 0.876864 Cu\n0.831533 0.168467 0.623136 Cu\n0.000000 0.000000 0.500000 Cu\n0.168467 0.831533 0.123136 Cu\n0.333333 0.666667 0.250000 Cu\n0.831533 0.663065 0.623136 Cu\n0.000000 0.000000 0.000000 Cu\n0.168467 0.831533 0.376864 Cu\n0.666667 0.333333 0.750000 Cu\n0.663065 0.831533 0.123136 Cu\n0.336935 0.168467 0.876864 Cu\n0.000000 0.000000 0.750000 Cu\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Mg",
"Cu"
],
"chemical_system": "Cu-Dy-Mg",
"density": 7.441963961571757,
"density_atomic": 0.06868226954410592,
"volume": 349.435162223168,
"volume_molar": 8.768115555838968,
"formula_full": "Dy2 Mg4 Cu18",
"formula_reduced": "DyMg2Cu9",
"formula_anonymous": "AB2C9",
"energy": -93.56536746,
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"updated_at": "2021-11-28T01:34:38.871000Z",
"spacegroup": 194
},
{
"id": "mp-1193899",
"created_at": "2022-09-04T14:39:46.677029Z",
"structure_string": "Ta8 Fe8 Si14\n1.0\n-6.280212 6.280212 2.503400\n6.280212 -6.280212 2.503400\n6.280212 6.280212 -2.503400\nTa Fe Si\n8 8 14\ndirect\n0.135262 0.135262 0.270524 Ta\n0.864738 0.864738 0.729476 Ta\n0.864738 0.135262 0.000000 Ta\n0.135262 0.864738 0.000000 Ta\n0.500000 0.692270 0.192270 Ta\n0.500000 0.307730 0.807730 Ta\n0.307730 0.500000 0.807730 Ta\n0.692270 0.500000 0.192270 Ta\n0.399942 0.899942 0.799885 Fe\n0.100058 0.600058 0.200115 Fe\n0.100058 0.899942 0.500000 Fe\n0.399942 0.600058 0.500000 Fe\n0.600058 0.399942 0.500000 Fe\n0.899942 0.100058 0.500000 Fe\n0.899942 0.399942 0.799885 Fe\n0.600058 0.100058 0.200115 Fe\n0.290982 0.290982 0.581964 Si\n0.709018 0.709018 0.418036 Si\n0.709018 0.290982 0.000000 Si\n0.290982 0.709018 0.000000 Si\n0.000000 0.297762 0.297762 Si\n0.000000 0.702238 0.702238 Si\n0.702238 0.000000 0.702238 Si\n0.297762 0.000000 0.297762 Si\n0.500000 0.906093 0.406093 Si\n0.500000 0.093907 0.593907 Si\n0.093907 0.500000 0.593907 Si\n0.906093 0.500000 0.406093 Si\n0.750727 0.750727 0.000000 Si\n0.249273 0.249273 0.000000 Si\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Ta",
"density": 9.617871136572806,
"density_atomic": 0.07595955411036032,
"volume": 394.94702610304324,
"volume_molar": 7.928088613119735,
"formula_full": "Ta8 Fe8 Si14",
"formula_reduced": "Ta4Fe4Si7",
"formula_anonymous": "A4B4C7",
"energy": -254.55212785000003,
"energy_per_atom": -8.485070928333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -255.54612785,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:25.382000Z",
"spacegroup": 139
},
{
"id": "mp-1357649",
"created_at": "2022-09-04T14:39:46.747230Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n6.211521 0.000000 0.000000\n-1.396859 7.805613 0.000000\n-2.060243 -4.048106 7.808812\nLi Mn B O\n5 6 6 18\ndirect\n0.444465 0.117854 0.060359 Li\n0.123401 0.783901 0.715045 Li\n0.888487 0.207917 0.277745 Li\n0.555366 0.875033 0.943686 Li\n0.778143 0.456800 0.389003 Li\n0.611618 0.851065 0.283130 Mn\n0.047873 0.795527 0.403476 Mn\n0.712501 0.471420 0.062252 Mn\n0.287292 0.524100 0.923421 Mn\n0.969485 0.212380 0.600472 Mn\n0.384084 0.141824 0.731917 Mn\n0.932203 0.190973 0.942959 B\n0.726947 0.469327 0.732310 B\n0.392828 0.133810 0.398871 B\n0.619208 0.874563 0.600918 B\n0.268880 0.539316 0.259179 B\n0.060022 0.797783 0.065316 B\n0.734108 0.033068 0.017647 O\n0.094077 0.249971 0.775535 O\n0.704123 0.364232 0.637148 O\n0.355665 0.028953 0.309309 O\n0.899032 0.638293 0.664285 O\n0.589575 0.292908 0.327059 O\n0.564547 0.389652 0.903914 O\n0.232447 0.068962 0.570042 O\n0.023950 0.695904 0.972433 O\n0.970111 0.300561 0.030197 O\n0.779210 0.936022 0.430155 O\n0.430521 0.597184 0.090957 O\n0.422577 0.719039 0.671835 O\n0.076279 0.374271 0.337258 O\n0.654675 0.984908 0.687858 O\n0.298083 0.652613 0.341311 O\n0.900421 0.730236 0.236509 O\n0.256367 0.956715 0.994841 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1455200380162176,
"density_atomic": 0.09244386700204689,
"volume": 378.6081341580511,
"volume_molar": 6.514375647944993,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -105.59939228,
"energy_per_atom": -3.017125493714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:23.600000Z",
"spacegroup": 1
},
{
"id": "mp-29655",
"created_at": "2022-09-04T14:39:46.747949Z",
"structure_string": "B16 H32 C8\n1.0\n10.836236 0.000000 0.000000\n0.000000 5.999246 0.000000\n0.000000 5.002868 9.223463\nB H C\n16 32 8\ndirect\n0.879060 0.925299 0.711946 B\n0.379060 0.074701 0.788054 B\n0.120940 0.074701 0.288054 B\n0.620940 0.925299 0.211946 B\n0.810819 0.639212 0.829557 B\n0.310819 0.360788 0.670443 B\n0.189181 0.360788 0.170443 B\n0.689181 0.639212 0.329557 B\n0.570562 0.643814 0.210944 B\n0.070562 0.356186 0.289056 B\n0.429438 0.356186 0.789056 B\n0.929438 0.643814 0.710944 B\n0.621866 0.826797 0.400926 B\n0.121866 0.173203 0.099074 B\n0.378134 0.173203 0.599074 B\n0.878134 0.826797 0.900926 B\n0.611477 0.459491 0.335760 H\n0.111477 0.540509 0.164240 H\n0.388523 0.540509 0.664240 H\n0.888523 0.459491 0.835760 H\n0.645838 0.581066 0.462063 H\n0.145838 0.418934 0.037937 H\n0.354162 0.418934 0.537937 H\n0.854162 0.581066 0.962063 H\n0.581148 0.578170 0.120716 H\n0.081148 0.421830 0.379284 H\n0.418852 0.421830 0.879284 H\n0.918852 0.578170 0.620716 H\n0.674730 0.912825 0.467211 H\n0.174730 0.087175 0.032789 H\n0.325270 0.087175 0.532789 H\n0.825270 0.912825 0.967211 H\n0.792764 0.566848 0.339610 H\n0.292764 0.433152 0.160390 H\n0.207236 0.433152 0.660390 H\n0.707236 0.566848 0.839610 H\n0.663468 0.112476 0.115486 H\n0.163468 0.887524 0.384514 H\n0.336532 0.887524 0.884514 H\n0.836532 0.112476 0.615486 H\n0.055150 0.067139 0.815353 H\n0.555150 0.932861 0.684647 H\n0.944850 0.932861 0.184647 H\n0.444850 0.067139 0.315353 H\n0.101425 0.901980 0.644030 H\n0.601425 0.098020 0.855970 H\n0.898575 0.098020 0.355970 H\n0.398575 0.901980 0.144030 H\n0.002527 0.905488 0.823687 C\n0.502527 0.094512 0.676313 C\n0.997473 0.094512 0.176313 C\n0.497473 0.905488 0.323687 C\n0.029175 0.810417 0.725121 C\n0.529175 0.189583 0.774879 C\n0.970825 0.189583 0.274879 C\n0.470825 0.810417 0.225121 C\n",
"nsites": 56,
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"elements": [
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"H",
"C"
],
"chemical_system": "B-C-H",
"density": 0.8344526425520985,
"density_atomic": 0.09339398177798147,
"volume": 599.6103703247669,
"volume_molar": 6.448103662949059,
"formula_full": "B16 H32 C8",
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"updated_at": "2021-11-28T01:34:42.186000Z",
"spacegroup": 14
},
{
"id": "mp-1223745",
"created_at": "2022-09-04T14:39:46.753440Z",
"structure_string": "Ho2 Mn2 Fe2\n1.0\n-2.528315 2.584789 3.608178\n2.528315 -2.584789 3.608178\n2.528315 2.584789 -3.608178\nHo Mn Fe\n2 2 2\ndirect\n0.126501 0.876501 0.250000 Ho\n0.873499 0.123499 0.750000 Ho\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
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"density": 9.70806528637555,
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"volume": 94.3200937078111,
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"formula_full": "Ho2 Mn2 Fe2",
"formula_reduced": "HoMnFe",
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"energy": -44.362251,
"energy_per_atom": -7.3937085,
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"updated_at": "2021-11-28T01:34:34.032000Z",
"spacegroup": 74
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{
"id": "mp-554511",
"created_at": "2022-09-04T14:39:58.801497Z",
"structure_string": "Cu14 P24 S18 Cl14\n1.0\n8.385205 -14.523601 0.000000\n8.385205 14.523601 0.000000\n0.000000 0.000000 6.288944\nCu P S Cl\n14 24 18 14\ndirect\n0.079301 0.920699 0.525108 Cu\n0.158601 0.079301 0.025108 Cu\n0.455873 0.544127 0.037081 Cu\n0.333333 0.666667 0.476444 Cu\n0.079301 0.158601 0.525108 Cu\n0.920699 0.079301 0.025108 Cu\n0.544127 0.088254 0.537081 Cu\n0.666667 0.333333 0.976444 Cu\n0.544127 0.455873 0.537081 Cu\n0.455873 0.911746 0.037081 Cu\n0.920699 0.841399 0.025108 Cu\n0.841399 0.920699 0.525108 Cu\n0.911746 0.455873 0.537081 Cu\n0.088254 0.544127 0.037081 Cu\n0.524077 0.692268 0.907714 P\n0.739271 0.478543 0.118391 P\n0.850438 0.149562 0.142660 P\n0.692268 0.524077 0.407714 P\n0.307732 0.831809 0.907714 P\n0.831809 0.307732 0.407714 P\n0.700876 0.850438 0.642660 P\n0.524077 0.831809 0.907714 P\n0.521457 0.260729 0.118391 P\n0.149562 0.299124 0.642660 P\n0.260729 0.521457 0.618391 P\n0.299124 0.149562 0.142660 P\n0.475923 0.307732 0.407714 P\n0.168191 0.692268 0.907714 P\n0.739271 0.260729 0.118391 P\n0.149562 0.850438 0.642660 P\n0.260729 0.739271 0.618391 P\n0.168191 0.475923 0.907714 P\n0.692268 0.168191 0.407714 P\n0.850438 0.700876 0.142660 P\n0.475923 0.168191 0.407714 P\n0.831809 0.524077 0.407714 P\n0.307732 0.475923 0.907714 P\n0.478543 0.739271 0.618391 P\n0.339124 0.071841 0.334708 S\n0.928159 0.267283 0.334708 S\n0.339124 0.267283 0.334708 S\n0.267283 0.339124 0.834708 S\n0.267283 0.928159 0.834708 S\n0.071841 0.339124 0.834708 S\n0.660876 0.732717 0.834708 S\n0.203739 0.796261 0.416441 S\n0.203739 0.407478 0.416441 S\n0.732717 0.071841 0.334708 S\n0.796261 0.592522 0.916441 S\n0.407478 0.203739 0.916441 S\n0.071841 0.732717 0.834708 S\n0.732717 0.660876 0.334708 S\n0.796261 0.203739 0.916441 S\n0.660876 0.928159 0.834708 S\n0.928159 0.660876 0.334708 S\n0.592522 0.796261 0.416441 S\n0.853211 0.926605 0.152216 Cl\n0.926605 0.073395 0.652216 Cl\n0.666667 0.333333 0.614333 Cl\n0.926605 0.853211 0.652216 Cl\n0.939383 0.469692 0.898272 Cl\n0.060617 0.530308 0.398272 Cl\n0.073395 0.146789 0.152216 Cl\n0.146789 0.073395 0.652216 Cl\n0.333333 0.666667 0.114333 Cl\n0.530308 0.060617 0.898272 Cl\n0.469692 0.939383 0.398272 Cl\n0.073395 0.926605 0.152216 Cl\n0.530308 0.469692 0.898272 Cl\n0.469692 0.530308 0.398272 Cl\n",
"nsites": 70,
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"elements": [
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"P",
"S",
"Cl"
],
"chemical_system": "Cl-Cu-P-S",
"density": 2.9340372957925425,
"density_atomic": 0.04569853975688034,
"volume": 1531.7776097968392,
"volume_molar": 13.177971970304172,
"formula_full": "Cu14 P24 S18 Cl14",
"formula_reduced": "Cu7P12S9Cl7",
"formula_anonymous": "A7B7C9D12",
"energy": -328.06984502999995,
"energy_per_atom": -4.6867120718571424,
"energy_above_hull": null,
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"spacegroup": 186
},
{
"id": "mp-688151",
"created_at": "2022-09-04T14:39:58.808894Z",
"structure_string": "V1 N2 Cl6\n1.0\n0.000000 4.859679 4.859679\n4.859679 0.000000 4.859679\n4.859679 4.859679 0.000000\nV N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 V\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.767839 0.767839 0.232161 Cl\n0.232161 0.767839 0.232161 Cl\n0.767839 0.232161 0.232161 Cl\n0.232161 0.232161 0.767839 Cl\n0.767839 0.232161 0.767839 Cl\n0.232161 0.767839 0.767839 Cl\n",
"nsites": 9,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-N-V",
"density": 2.1100484680260645,
"density_atomic": 0.03920936089825257,
"volume": 229.5370236550094,
"volume_molar": 15.358936289799068,
"formula_full": "V1 N2 Cl6",
"formula_reduced": "V(NCl3)2",
"formula_anonymous": "AB2C6",
"energy": -34.9389922,
"energy_per_atom": -3.8821102444444446,
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