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{
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{
"id": "mp-770779",
"created_at": "2022-09-04T14:42:54.434189Z",
"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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"spacegroup": 1
},
{
"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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"Mn",
"C"
],
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"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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"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,
"nelements": 3,
"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,
"energy_per_atom": -6.04893130375,
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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,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:52.238000Z",
"spacegroup": 36
},
{
"id": "mp-1100476",
"created_at": "2022-09-04T14:42:53.466086Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.753047 0.000000 0.000000\n0.000000 5.845489 0.000000\n0.000000 0.079641 8.825486\nLi Mn O\n9 7 16\ndirect\n0.745583 0.752048 0.240934 Li\n0.745583 0.247952 0.759066 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.254417 0.247952 0.759066 Li\n0.254417 0.752048 0.240934 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.251189 0.246360 0.240639 Mn\n0.000000 0.500000 0.500000 Mn\n0.748811 0.246360 0.240639 Mn\n0.748811 0.753640 0.759361 Mn\n0.500000 0.500000 0.500000 Mn\n0.251189 0.753640 0.759361 Mn\n0.761461 0.764255 0.987135 O\n0.749274 0.272302 0.494235 O\n0.500000 0.024171 0.255267 O\n0.500000 0.519152 0.755915 O\n0.250726 0.272302 0.494235 O\n0.238539 0.764255 0.987135 O\n0.000000 0.525815 0.749989 O\n0.000000 0.016474 0.257102 O\n0.749274 0.727698 0.505765 O\n0.761461 0.235745 0.012865 O\n0.500000 0.975829 0.744733 O\n0.500000 0.480848 0.244085 O\n0.238539 0.235745 0.012865 O\n0.250726 0.727698 0.505765 O\n0.000000 0.474185 0.250011 O\n0.000000 0.983526 0.742898 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.933352856705475,
"density_atomic": 0.10781832443219475,
"volume": 296.79556020298105,
"volume_molar": 5.585452001516893,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.21675249,
"energy_per_atom": -7.1317735153125,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.745000Z",
"spacegroup": 10
},
{
"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,
"nelements": 3,
"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,
"energy_per_atom": -5.9170732625,
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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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"elements": [
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"Co",
"O"
],
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"density": 4.120240523256837,
"density_atomic": 0.09735948099966239,
"volume": 575.1879470289513,
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"formula_full": "Li8 Cr12 Co4 O32",
"formula_reduced": "Li2Cr3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -427.685132,
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"updated_at": "2021-11-28T01:35:53.050000Z",
"spacegroup": 1
},
{
"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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"elements": [
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"Y",
"C"
],
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"density": 5.615602799447447,
"density_atomic": 0.06408715919883341,
"volume": 312.07499677039925,
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"formula_full": "La4 Y4 C12",
"formula_reduced": "LaYC3",
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"energy": -159.98520893,
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"spacegroup": 199
},
{
"id": "mp-540651",
"created_at": "2022-09-04T14:42:53.476402Z",
"structure_string": "Ba8 Mn8 Sn8 S32\n1.0\n0.000000 10.882294 11.166322\n6.503093 0.000000 11.166322\n6.503093 10.882294 0.000000\nBa Mn Sn S\n8 8 8 32\ndirect\n0.749928 0.254279 0.748911 Ba\n0.995721 0.500072 0.003117 Ba\n0.501089 0.003117 0.500072 Ba\n0.248233 0.751767 0.751767 Ba\n0.999501 0.500499 0.500499 Ba\n0.498233 0.001767 0.001767 Ba\n0.246883 0.748911 0.254279 Ba\n0.749501 0.250499 0.250499 Ba\n0.735544 0.515616 0.411971 Mn\n0.238560 0.010207 0.985361 Mn\n0.239793 0.011440 0.484128 Mn\n0.838029 0.913131 0.514456 Mn\n0.765872 0.985361 0.010207 Mn\n0.734384 0.514456 0.913131 Mn\n0.336869 0.411971 0.515616 Mn\n0.264639 0.484128 0.011440 Mn\n0.985570 0.763219 0.739032 Sn\n0.512179 0.739032 0.763219 Sn\n0.015574 0.234849 0.845454 Sn\n0.904122 0.845454 0.234849 Sn\n0.510968 0.737821 0.264430 Sn\n0.486781 0.264430 0.737821 Sn\n0.404546 0.345878 0.234426 Sn\n0.015151 0.234426 0.345878 Sn\n0.958656 0.955637 0.288857 S\n0.221817 0.527473 0.215431 S\n0.219895 0.032763 0.683967 S\n0.294363 0.291344 0.453150 S\n0.217237 0.030105 0.186624 S\n0.961143 0.453150 0.291344 S\n0.687766 0.064325 0.718602 S\n0.457781 0.955478 0.794939 S\n0.715884 0.536468 0.730660 S\n0.034569 0.214720 0.028183 S\n0.529307 0.718602 0.064325 S\n0.713532 0.534116 0.233012 S\n0.297297 0.789396 0.956084 S\n0.793436 0.793266 0.455289 S\n0.958009 0.455289 0.793266 S\n0.035280 0.215431 0.527473 S\n0.063376 0.683967 0.032763 S\n0.531398 0.720693 0.562234 S\n0.185675 0.562234 0.720693 S\n0.293916 0.292777 0.952703 S\n0.791801 0.794939 0.955478 S\n0.796850 0.288857 0.955637 S\n0.455061 0.458199 0.792219 S\n0.794711 0.291991 0.456564 S\n0.016988 0.730660 0.536468 S\n0.294522 0.792219 0.458199 S\n0.566033 0.186624 0.030105 S\n0.456734 0.456564 0.291991 S\n0.460604 0.952703 0.292777 S\n0.519340 0.233012 0.534116 S\n0.957223 0.956084 0.789396 S\n0.722527 0.028184 0.214720 S\n",
"nsites": 56,
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"elements": [
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"S"
],
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"density": 3.691947404813011,
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"volume": 1580.4492787550957,
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"formula_full": "Ba8 Mn8 Sn8 S32",
"formula_reduced": "BaMnSnS4",
"formula_anonymous": "ABCD4",
"energy": -306.35456104,
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"spacegroup": 43
},
{
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{
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"updated_at": "2021-11-28T01:35:56.251000Z",
"spacegroup": 62
},
{
"id": "mp-1105569",
"created_at": "2022-09-04T14:42:53.006006Z",
"structure_string": "Y2 Fe17\n1.0\n4.792476 -4.254146 0.000000\n4.792476 4.254146 0.000000\n1.016189 0.000000 6.327159\nY Fe\n2 17\ndirect\n0.659171 0.659171 0.659171 Y\n0.340829 0.340829 0.340829 Y\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.707498 0.292502 0.000000 Fe\n0.000000 0.707498 0.292502 Fe\n0.292502 0.000000 0.707498 Fe\n0.000000 0.292502 0.707498 Fe\n0.707498 0.000000 0.292502 Fe\n0.292502 0.707498 0.000000 Fe\n0.343481 0.343481 0.845625 Fe\n0.845625 0.343481 0.343481 Fe\n0.343481 0.845625 0.343481 Fe\n0.656519 0.656519 0.154375 Fe\n0.154375 0.656519 0.656519 Fe\n0.656519 0.154375 0.656519 Fe\n0.903612 0.903612 0.903612 Fe\n0.096388 0.096388 0.096388 Fe\n",
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"elements": [
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"chemical_system": "Fe-Y",
"density": 7.2548764207080705,
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"volume": 257.99487637979496,
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"formula_full": "Y2 Fe17",
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"updated_at": "2021-11-28T01:36:00.123000Z",
"spacegroup": 166
}
]
}