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{
"id": "mp-770779",
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"structure_string": "V4 Cr4 O12\n1.0\n5.106262 0.000586 0.000495\n-2.552508 1.473504 4.639973\n2.552736 -7.373022 4.641781\nV Cr O\n4 4 12\ndirect\n0.148071 0.871356 0.575162 V\n0.351578 0.876478 0.174162 V\n0.850336 0.125503 0.427157 V\n0.851536 0.629164 0.923329 V\n0.150189 0.375747 0.074753 Cr\n0.347380 0.370432 0.674781 Cr\n0.652811 0.627293 0.324173 Cr\n0.648664 0.127466 0.826899 Cr\n0.052572 0.524362 0.722806 O\n0.053157 0.026854 0.223199 O\n0.447384 0.873273 0.375095 O\n0.554029 0.623904 0.124429 O\n0.251522 0.776675 0.973225 O\n0.253008 0.279191 0.472668 O\n0.748310 0.719316 0.526453 O\n0.751644 0.225447 0.026479 O\n0.444989 0.373723 0.874699 O\n0.551287 0.125159 0.627608 O\n0.945726 0.977001 0.776547 O\n0.945807 0.471653 0.276377 O\n",
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{
"id": "mp-1207962",
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"structure_string": "Tm4 Mn2 C8\n1.0\n-2.493762 3.766732 4.683734\n2.493762 -3.766732 4.683734\n2.493762 3.766732 -4.683734\nTm Mn C\n4 2 8\ndirect\n0.507871 0.354315 0.153556 Tm\n0.492129 0.645685 0.846444 Tm\n0.200758 0.854315 0.346444 Tm\n0.799242 0.145685 0.653556 Tm\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.252190 0.079447 0.172742 C\n0.747810 0.920553 0.827258 C\n0.906705 0.579447 0.327258 C\n0.093295 0.420553 0.672742 C\n0.473827 0.129765 0.344063 C\n0.526173 0.870235 0.655937 C\n0.785702 0.629765 0.155937 C\n0.214298 0.370235 0.844063 C\n",
"nsites": 14,
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"elements": [
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"chemical_system": "C-Mn-Tm",
"density": 8.31950095401036,
"density_atomic": 0.0795529149191686,
"volume": 175.9834949382432,
"volume_molar": 7.569981271106058,
"formula_full": "Tm4 Mn2 C8",
"formula_reduced": "Tm2MnC4",
"formula_anonymous": "AB2C4",
"energy": -114.07550193,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.675000Z",
"spacegroup": 72
},
{
"id": "mp-1225090",
"created_at": "2022-09-04T14:42:54.446713Z",
"structure_string": "Fe4 Ni4 S8\n1.0\n-4.009961 4.021161 5.705615\n4.009961 -4.021161 5.705615\n4.009961 4.021161 -5.705615\nFe Ni S\n4 4 8\ndirect\n0.256946 0.750229 0.506717 Fe\n0.756488 0.249771 0.506717 Fe\n0.156623 0.155043 0.311666 Fe\n0.156623 0.844957 0.001580 Fe\n0.830211 0.828015 0.002196 Ni\n0.832169 0.829058 0.661227 Ni\n0.832169 0.170942 0.003112 Ni\n0.174181 0.171985 0.002196 Ni\n0.135392 0.857131 0.278260 S\n0.592187 0.863894 0.728293 S\n0.137353 0.864444 0.722831 S\n0.137353 0.414522 0.272910 S\n0.864400 0.136106 0.728293 S\n0.421129 0.142869 0.278260 S\n0.858388 0.135556 0.272910 S\n0.858388 0.585478 0.722831 S\n",
"nsites": 16,
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"elements": [
"Fe",
"Ni",
"S"
],
"chemical_system": "Fe-Ni-S",
"density": 3.224799901404431,
"density_atomic": 0.04347763552100497,
"volume": 368.0052930263436,
"volume_molar": 13.851122968935547,
"formula_full": "Fe4 Ni4 S8",
"formula_reduced": "FeNiS2",
"formula_anonymous": "ABC2",
"energy": -96.78290086,
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"updated_at": "2021-11-28T01:35:59.426000Z",
"spacegroup": 44
},
{
"id": "mp-1185953",
"created_at": "2022-09-04T14:42:54.460862Z",
"structure_string": "Mg2 S4\n1.0\n1.987242 -3.443675 0.000000\n1.987242 3.443675 0.000000\n0.000000 0.000000 9.133809\nMg S\n2 4\ndirect\n0.524767 0.475233 0.277634 Mg\n0.475233 0.524767 0.777634 Mg\n0.852978 0.147022 0.141684 S\n0.185524 0.814476 0.413939 S\n0.147022 0.852978 0.641684 S\n0.814476 0.185524 0.913939 S\n",
"nsites": 6,
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"elements": [
"Mg",
"S"
],
"chemical_system": "Mg-S",
"density": 2.349353868781681,
"density_atomic": 0.047995046184462535,
"volume": 125.01290189282875,
"volume_molar": 12.547421533578088,
"formula_full": "Mg2 S4",
"formula_reduced": "MgS2",
"formula_anonymous": "AB2",
"energy": -26.70767616,
"energy_per_atom": -4.45127936,
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"updated_at": "2021-11-28T01:35:52.238000Z",
"spacegroup": 36
},
{
"id": "mp-534904",
"created_at": "2022-09-04T14:42:53.183819Z",
"structure_string": "Ba6 La6 Mg6 Ti3 W3 O36\n1.0\n5.689115 0.000000 0.000000\n-2.844555 4.927107 0.000000\n0.000126 -0.002547 27.861599\nBa La Mg Ti W O\n6 6 6 3 3 36\ndirect\n0.332832 0.666197 0.215175 Ba\n0.666674 0.333346 0.043237 Ba\n0.999948 0.999960 0.872047 Ba\n0.000052 0.000040 0.127953 Ba\n0.333326 0.666654 0.956763 Ba\n0.667168 0.333803 0.784825 Ba\n0.334676 0.668007 0.696549 La\n0.667059 0.333437 0.539329 La\n0.997626 0.997721 0.376108 La\n0.002374 0.002279 0.623892 La\n0.332941 0.666563 0.460671 La\n0.665324 0.331993 0.303451 La\n0.999366 0.999384 0.255223 Mg\n0.333426 0.666765 0.085875 Mg\n0.000634 0.000616 0.744777 Mg\n0.666574 0.333235 0.914125 Mg\n0.665973 0.332702 0.419867 Mg\n0.334027 0.667298 0.580133 Mg\n0.668247 0.334955 0.662718 Ti\n0.000000 0.000000 0.500000 Ti\n0.331753 0.665045 0.337282 Ti\n0.666588 0.333252 0.171545 W\n0.000000 0.000000 0.000000 W\n0.333412 0.666748 0.828455 W\n0.987757 0.494013 0.130780 O\n0.824822 0.650050 0.212793 O\n0.824879 0.174255 0.212695 O\n0.506405 0.494042 0.130736 O\n0.506337 0.012490 0.130684 O\n0.348842 0.174193 0.212628 O\n0.320943 0.160417 0.959282 O\n0.160454 0.320942 0.040740 O\n0.160398 0.839550 0.040740 O\n0.839602 0.160450 0.959260 O\n0.839546 0.679058 0.959260 O\n0.679057 0.839583 0.040718 O\n0.651158 0.825807 0.787372 O\n0.493663 0.987510 0.869316 O\n0.493595 0.505958 0.869264 O\n0.175121 0.825745 0.787305 O\n0.175178 0.349950 0.787207 O\n0.012243 0.505987 0.869220 O\n0.997856 0.499823 0.622689 O\n0.835553 0.669915 0.700106 O\n0.836045 0.166452 0.699899 O\n0.503174 0.499634 0.622605 O\n0.503212 0.005622 0.622404 O\n0.330995 0.166191 0.699801 O\n0.164077 0.328342 0.539423 O\n0.328578 0.164266 0.460798 O\n0.164164 0.835570 0.539277 O\n0.835836 0.164430 0.460723 O\n0.835923 0.671658 0.460577 O\n0.671422 0.835734 0.539202 O\n0.496788 0.994378 0.377596 O\n0.669005 0.833809 0.300199 O\n0.496826 0.500366 0.377395 O\n0.163955 0.833548 0.300101 O\n0.164447 0.330085 0.299894 O\n0.002144 0.500177 0.377311 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"La",
"Mg",
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"W",
"O"
],
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"volume": 780.9850919353635,
"volume_molar": 7.838670258493833,
"formula_full": "Ba6 La6 Mg6 Ti3 W3 O36",
"formula_reduced": "Ba2La2Mg2TiWO12",
"formula_anonymous": "ABC2D2E2F12",
"energy": -487.15891506,
"energy_per_atom": -8.119315251,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:55.098000Z",
"spacegroup": 164
},
{
"id": "mp-4182",
"created_at": "2022-09-04T14:42:53.469498Z",
"structure_string": "Cr2 Ag2 S4\n1.0\n2.938308 1.771264 0.859948\n-2.938310 1.771265 -0.859944\n-5.836523 0.000017 12.501413\nCr Ag S\n2 2 4\ndirect\n0.499408 0.500587 0.499472 Cr\n0.999406 0.000605 0.999469 Cr\n0.076261 0.923736 0.230222 Ag\n0.576262 0.423736 0.730228 Ag\n0.135067 0.864934 0.408845 S\n0.635063 0.364940 0.908845 S\n0.366665 0.633333 0.097859 S\n0.866668 0.133329 0.597860 S\n",
"nsites": 8,
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"elements": [
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S",
"density": 5.029493241696318,
"density_atomic": 0.05408765537950014,
"volume": 147.9080567251228,
"volume_molar": 11.134039214209427,
"formula_full": "Cr2 Ag2 S4",
"formula_reduced": "CrAgS2",
"formula_anonymous": "ABC2",
"energy": -47.3365861,
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"updated_at": "2021-11-28T01:35:54.456000Z",
"spacegroup": 160
},
{
"id": "mp-1178061",
"created_at": "2022-09-04T14:42:53.470138Z",
"structure_string": "Li8 Cr12 Co4 O32\n1.0\n8.287301 0.000000 0.000000\n0.008665 8.312775 0.000000\n0.047466 0.034402 8.349311\nLi Cr Co O\n8 12 4 32\ndirect\n0.999238 0.997441 0.000643 Li\n0.751742 0.249924 0.252909 Li\n0.248846 0.747868 0.245600 Li\n0.502273 0.002765 0.500882 Li\n0.000405 0.496355 0.500351 Li\n0.249581 0.252779 0.748033 Li\n0.751221 0.749114 0.749891 Li\n0.497995 0.501726 0.998172 Li\n0.374413 0.123871 0.131419 Cr\n0.119850 0.369214 0.123539 Cr\n0.869240 0.622302 0.120505 Cr\n0.373926 0.376217 0.378542 Cr\n0.624202 0.628370 0.375018 Cr\n0.875218 0.877835 0.372046 Cr\n0.625424 0.378709 0.629622 Cr\n0.880370 0.128604 0.627460 Cr\n0.127926 0.875940 0.621292 Cr\n0.629734 0.123762 0.879879 Cr\n0.377865 0.874651 0.870923 Cr\n0.122623 0.620386 0.870148 Cr\n0.625405 0.877366 0.127854 Co\n0.125873 0.123682 0.375066 Co\n0.374118 0.626310 0.623083 Co\n0.874064 0.373668 0.876744 Co\n0.615931 0.105726 0.119937 O\n0.394630 0.891146 0.113164 O\n0.109732 0.610688 0.109532 O\n0.138032 0.126502 0.143781 O\n0.878753 0.382889 0.104397 O\n0.363605 0.352507 0.134363 O\n0.621984 0.647660 0.142171 O\n0.851490 0.864796 0.134225 O\n0.356987 0.131019 0.361176 O\n0.132340 0.351750 0.363614 O\n0.853396 0.636029 0.366933 O\n0.386870 0.617186 0.390818 O\n0.634112 0.867740 0.357858 O\n0.614696 0.392221 0.388995 O\n0.898698 0.117424 0.387379 O\n0.119525 0.892850 0.387039 O\n0.382929 0.399039 0.616592 O\n0.605066 0.624310 0.609188 O\n0.897629 0.884580 0.615088 O\n0.866319 0.367350 0.648826 O\n0.123326 0.112012 0.606007 O\n0.637362 0.136991 0.643739 O\n0.363371 0.858592 0.630218 O\n0.145951 0.637046 0.626623 O\n0.641031 0.358531 0.871557 O\n0.861025 0.138482 0.867742 O\n0.136358 0.864121 0.852786 O\n0.621984 0.892218 0.894542 O\n0.366499 0.635490 0.850976 O\n0.394874 0.120516 0.894873 O\n0.102175 0.379962 0.883149 O\n0.881633 0.603907 0.883092 O\n",
"nsites": 56,
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"O"
],
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"density": 4.120240523256837,
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"volume": 575.1879470289513,
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"formula_full": "Li8 Cr12 Co4 O32",
"formula_reduced": "Li2Cr3CoO8",
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"energy": -427.685132,
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"spacegroup": 1
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{
"id": "mp-1222904",
"created_at": "2022-09-04T14:42:53.472675Z",
"structure_string": "La4 Y4 C12\n1.0\n-4.273001 4.273001 4.273001\n4.273001 -4.273001 4.273001\n4.273001 4.273001 -4.273001\nLa Y C\n4 4 12\ndirect\n0.892938 0.892938 0.892938 La\n0.607062 0.500000 0.000000 La\n0.000000 0.607062 0.500000 La\n0.500000 0.000000 0.607062 La\n0.100817 0.500000 0.000000 Y\n0.399183 0.399183 0.399183 Y\n0.000000 0.100817 0.500000 Y\n0.500000 0.000000 0.100817 Y\n0.750000 0.445547 0.695547 C\n0.250000 0.054453 0.804453 C\n0.250000 0.210792 0.960792 C\n0.750000 0.289208 0.539208 C\n0.054453 0.804453 0.250000 C\n0.445547 0.695547 0.750000 C\n0.289208 0.539208 0.750000 C\n0.210792 0.960792 0.250000 C\n0.695547 0.750000 0.445547 C\n0.804453 0.250000 0.054453 C\n0.960792 0.250000 0.210792 C\n0.539208 0.750000 0.289208 C\n",
"nsites": 20,
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"formula_full": "La4 Y4 C12",
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{
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},
{
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"created_at": "2022-09-04T14:42:53.482104Z",
"structure_string": "Er2 Be2 N2 F12\n1.0\n5.873959 0.000000 0.000000\n0.000000 6.489537 0.000000\n0.000000 2.864312 6.743029\nEr Be N F\n2 2 2 12\ndirect\n0.250000 0.370384 0.218862 Er\n0.750000 0.629616 0.781138 Er\n0.250000 0.779968 0.456635 Be\n0.750000 0.220032 0.543365 Be\n0.250000 0.204980 0.852045 N\n0.750000 0.795020 0.147955 N\n0.462575 0.756165 0.591140 F\n0.537425 0.243835 0.408860 F\n0.962575 0.243835 0.408860 F\n0.037425 0.756165 0.591140 F\n0.250000 0.590409 0.377360 F\n0.750000 0.409591 0.622640 F\n0.544052 0.646725 0.050654 F\n0.455948 0.353275 0.949346 F\n0.044052 0.353275 0.949346 F\n0.955948 0.646725 0.050654 F\n0.250000 0.010640 0.277512 F\n0.750000 0.989360 0.722488 F\n",
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"elements": [
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"density": 3.931299685736248,
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"formula_full": "Er2 Be2 N2 F12",
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{
"id": "mp-1176049",
"created_at": "2022-09-04T14:42:53.089355Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.979134 0.000000 0.000000\n-1.402190 5.762547 0.000000\n-1.754283 -0.779280 10.040414\nLi Mn Co O\n9 2 5 16\ndirect\n0.507238 0.380992 0.134130 Li\n0.000610 0.242825 0.258629 Li\n0.004160 0.506355 0.998616 Li\n0.501794 0.125028 0.375448 Li\n0.994485 0.998686 0.497865 Li\n0.496343 0.871172 0.617302 Li\n0.002426 0.748774 0.746510 Li\n0.496112 0.622599 0.872715 Li\n0.502382 0.627363 0.375522 Li\n0.998679 0.998678 0.002319 Mn\n0.500879 0.870730 0.130612 Mn\n0.994135 0.740787 0.255248 Co\n0.004792 0.512416 0.493418 Co\n0.502167 0.375142 0.622009 Co\n0.000303 0.251355 0.747960 Co\n0.497935 0.126585 0.871783 Co\n0.259052 0.062106 0.175903 O\n0.749429 0.928431 0.297513 O\n0.737373 0.152815 0.064525 O\n0.225709 0.805722 0.425829 O\n0.767962 0.660918 0.560428 O\n0.254921 0.557158 0.673590 O\n0.752470 0.415302 0.810395 O\n0.249400 0.306918 0.921019 O\n0.742052 0.687599 0.078243 O\n0.257388 0.603771 0.182569 O\n0.258278 0.829209 0.947236 O\n0.775279 0.445971 0.324132 O\n0.227801 0.328388 0.446384 O\n0.745950 0.190642 0.576478 O\n0.246198 0.083542 0.690468 O\n0.746299 0.942018 0.825203 O\n",
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],
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{
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"structure_string": "Ca1 Pd1\n1.0\n3.529086 0.000000 0.000000\n0.000000 3.529086 0.000000\n0.000000 0.000000 3.529086\nCa Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Pd\n",
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]
}