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{
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"results": [
{
"id": "mp-1042295",
"created_at": "2022-09-04T14:39:30.718510Z",
"structure_string": "Zn4 Co8 O16\n1.0\n2.927397 0.003350 0.002295\n-0.011440 -9.742128 -0.000450\n-0.007659 -0.001167 -9.690610\nZn Co O\n4 8 16\ndirect\n0.262458 0.747763 0.137368 Zn\n0.264665 0.251227 0.361805 Zn\n0.732928 0.756376 0.639998 Zn\n0.734582 0.249813 0.861404 Zn\n0.754816 0.571576 0.383170 Co\n0.751457 0.071968 0.118316 Co\n0.246235 0.071440 0.617290 Co\n0.758518 0.429629 0.118312 Co\n0.246141 0.429514 0.617816 Co\n0.753336 0.928419 0.380976 Co\n0.242646 0.929907 0.882900 Co\n0.250845 0.571071 0.881268 Co\n0.250703 0.886741 0.524816 O\n0.748647 0.111828 0.473808 O\n0.253565 0.998843 0.249128 O\n0.741623 0.888653 0.024936 O\n0.754493 0.613574 0.026058 O\n0.764439 0.249844 0.208000 O\n0.249121 0.113982 0.973787 O\n0.235401 0.248937 0.707713 O\n0.255841 0.498925 0.250722 O\n0.743218 0.996820 0.748851 O\n0.254549 0.612222 0.525770 O\n0.234363 0.749285 0.793214 O\n0.761308 0.749080 0.291389 O\n0.747562 0.497406 0.750937 O\n0.259994 0.388291 0.975415 O\n0.746543 0.386866 0.474834 O\n",
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"elements": [
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],
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"density": 5.9429223204762005,
"density_atomic": 0.10131466573205193,
"volume": 276.36670167823405,
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"formula_full": "Zn4 Co8 O16",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -175.12093433,
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"updated_at": "2021-11-28T01:34:24.673000Z",
"spacegroup": 18
},
{
"id": "mp-1313407",
"created_at": "2022-09-04T14:39:30.840360Z",
"structure_string": "Li8 Mn6 Nb2 O16\n1.0\n5.202297 -1.639584 2.627764\n5.239597 1.665259 -2.685205\n1.770104 7.010502 7.855945\nLi Mn Nb O\n8 6 2 16\ndirect\n0.500248 0.746145 0.251486 Li\n0.500622 0.246586 0.751459 Li\n0.532988 0.962614 0.989035 Li\n0.464991 0.534704 0.513070 Li\n0.998311 0.248825 0.251206 Li\n0.999075 0.748834 0.750969 Li\n0.010780 0.496510 0.011753 Li\n0.986207 0.002330 0.490185 Li\n0.998559 0.749116 0.250896 Mn\n0.498911 0.998759 0.502419 Mn\n0.498212 0.499415 0.999495 Mn\n0.998520 0.249633 0.751262 Mn\n0.498325 0.749202 0.750924 Mn\n0.498236 0.248524 0.250570 Mn\n0.996445 0.485584 0.499658 Nb\n0.000773 0.013172 0.002413 Nb\n0.268724 0.872394 0.641392 O\n0.225397 0.422766 0.142589 O\n0.771157 0.075785 0.359122 O\n0.728204 0.626386 0.860788 O\n0.241992 0.662201 0.875377 O\n0.221451 0.148933 0.385551 O\n0.760495 0.368203 0.613529 O\n0.774058 0.871762 0.116214 O\n0.760850 0.113136 0.889522 O\n0.762339 0.612756 0.381571 O\n0.774892 0.350113 0.116650 O\n0.754626 0.837116 0.626831 O\n0.236505 0.130821 0.888564 O\n0.223108 0.626673 0.385501 O\n0.234255 0.885897 0.120256 O\n0.235691 0.385767 0.612422 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.160600621776972,
"density_atomic": 0.09695555719977475,
"volume": 330.0481264221371,
"volume_molar": 6.211238359026203,
"formula_full": "Li8 Mn6 Nb2 O16",
"formula_reduced": "Li4Mn3NbO8",
"formula_anonymous": "AB3C4D8",
"energy": -244.2459325,
"energy_per_atom": -7.632685390625,
"energy_above_hull": null,
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"band_gap": 0.6909999999999998,
"is_gap_direct": true,
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"total_magnetization": 1.05e-05,
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"updated_at": "2021-11-28T01:34:36.116000Z",
"spacegroup": 2
},
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"U",
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],
"chemical_system": "Mg-O-Sr-U",
"density": 6.239133278427522,
"density_atomic": 0.07041797141238089,
"volume": 284.0184060809738,
"volume_molar": 8.551994099252322,
"formula_full": "Sr4 Mg2 U2 O12",
"formula_reduced": "Sr2MgUO6",
"formula_anonymous": "ABC2D6",
"energy": -161.56712993,
"energy_per_atom": -8.0783564965,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.105000Z",
"spacegroup": 14
},
{
"id": "mp-1206227",
"created_at": "2022-09-04T14:39:30.711538Z",
"structure_string": "Li1 Y3 Se6\n1.0\n-5.185292 -8.981189 0.000000\n-5.229281 9.006586 0.000000\n0.000000 0.000000 -46.243768\nLi Y Se\n1 3 6\ndirect\n-0.000000 -0.000000 -0.000000 Li\n-0.000000 -0.000000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n-0.000000 0.500000 -0.000000 Y\n-0.000000 -0.000000 0.768948 Se\n-0.000000 -0.000000 0.231052 Se\n0.742371 0.757790 0.000000 Se\n0.257629 0.242210 -0.000000 Se\n0.984582 0.242210 -0.000000 Se\n0.015418 0.757790 0.000000 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Y",
"Se"
],
"chemical_system": "Li-Se-Y",
"density": 0.2865321949371337,
"density_atomic": 0.002308662543603564,
"volume": 4331.512211564328,
"volume_molar": 260.84976241699286,
"formula_full": "Li1 Y3 Se6",
"formula_reduced": "Li(YSe2)3",
"formula_anonymous": "AB3C6",
"energy": -36.71747404,
"energy_per_atom": -3.671747404,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:29.281000Z",
"spacegroup": 65
},
{
"id": "mp-554217",
"created_at": "2022-09-04T14:39:30.689616Z",
"structure_string": "Hf2 Mo4 Se16 Cl28 O4\n1.0\n7.392906 0.000000 0.000000\n0.000000 13.869187 0.000000\n0.000000 3.872670 15.200041\nHf Mo Se Cl O\n2 4 16 28 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.191630 0.553713 0.401834 Mo\n0.691630 0.446287 0.098166 Mo\n0.808370 0.446287 0.598166 Mo\n0.308370 0.553713 0.901834 Mo\n0.883589 0.152372 0.285454 Se\n0.992678 0.742213 0.634422 Se\n0.507322 0.742213 0.134422 Se\n0.616411 0.152372 0.785454 Se\n0.753524 0.709697 0.230760 Se\n0.253524 0.290303 0.269240 Se\n0.631285 0.817606 0.310208 Se\n0.368715 0.182394 0.689792 Se\n0.868715 0.817606 0.810208 Se\n0.383589 0.847628 0.214546 Se\n0.116411 0.847628 0.714546 Se\n0.007322 0.257787 0.365578 Se\n0.492678 0.257787 0.865578 Se\n0.246476 0.290303 0.769240 Se\n0.746476 0.709697 0.730760 Se\n0.131285 0.182394 0.189792 Se\n0.112278 0.831678 0.077884 Cl\n0.784908 0.927475 0.469983 Cl\n0.972197 0.290060 0.622118 Cl\n0.660392 0.467660 0.939727 Cl\n0.620728 0.023655 0.640894 Cl\n0.715092 0.927475 0.969983 Cl\n0.612278 0.168322 0.422116 Cl\n0.887722 0.168322 0.922116 Cl\n0.284908 0.072525 0.030017 Cl\n0.879272 0.023655 0.140894 Cl\n0.223344 0.379127 0.932100 Cl\n0.776656 0.620873 0.067900 Cl\n0.339608 0.532340 0.060273 Cl\n0.379272 0.976345 0.359106 Cl\n0.723344 0.620873 0.567900 Cl\n0.160392 0.532340 0.560273 Cl\n0.609943 0.453268 0.241447 Cl\n0.472197 0.709940 0.877882 Cl\n0.120728 0.976345 0.859106 Cl\n0.387722 0.831678 0.577884 Cl\n0.027803 0.709940 0.377882 Cl\n0.890057 0.453268 0.741447 Cl\n0.390057 0.546732 0.758553 Cl\n0.839608 0.467660 0.439727 Cl\n0.109943 0.546732 0.258553 Cl\n0.215092 0.072525 0.530017 Cl\n0.276656 0.379127 0.432100 Cl\n0.527803 0.290060 0.122118 Cl\n0.096686 0.602108 0.888355 O\n0.596686 0.397892 0.611645 O\n0.903314 0.397892 0.111645 O\n0.403314 0.602108 0.388355 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"Mo",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Hf-Mo-O-Se",
"density": 3.2611478735800326,
"density_atomic": 0.03464837031154613,
"volume": 1558.5148598462417,
"volume_molar": 17.380733078788406,
"formula_full": "Hf2 Mo4 Se16 Cl28 O4",
"formula_reduced": "HfMo2Se8(Cl7O)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -251.79557743,
"energy_per_atom": -4.662881063518519,
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"updated_at": "2021-11-28T01:34:30.545000Z",
"spacegroup": 14
},
{
"id": "mp-1180816",
"created_at": "2022-09-04T14:39:09.645282Z",
"structure_string": "K4 I4 O12\n1.0\n4.529756 6.412588 0.000000\n-4.529756 6.412588 0.000000\n0.000000 6.405844 6.430920\nK I O\n4 4 12\ndirect\n0.997207 0.002793 0.500000 K\n0.497253 0.502747 0.000000 K\n0.003598 0.996402 0.000000 K\n0.506561 0.493439 0.500000 K\n0.487165 0.977311 0.036850 I\n0.970903 0.490607 0.504579 I\n0.509393 0.029097 0.495421 I\n0.022689 0.512835 0.963150 I\n0.195049 0.736213 0.789374 O\n0.736850 0.195338 0.277901 O\n0.690560 0.774750 0.050283 O\n0.263787 0.804951 0.210626 O\n0.455811 0.037801 0.219453 O\n0.763562 0.689940 0.508820 O\n0.225250 0.309440 0.949717 O\n0.804662 0.263150 0.722099 O\n0.013300 0.474354 0.291131 O\n0.525646 0.986700 0.708869 O\n0.310060 0.236438 0.491180 O\n0.962199 0.544189 0.780547 O\n",
"nsites": 20,
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"elements": [
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"I",
"O"
],
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"density": 3.8046401009166004,
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"volume": 373.60376965977224,
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"formula_full": "K4 I4 O12",
"formula_reduced": "KIO3",
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"spacegroup": 5
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{
"id": "mp-1112651",
"created_at": "2022-09-04T14:39:08.442262Z",
"structure_string": "Cs3 In1 Br6\n1.0\n0.000000 6.114920 6.114920\n6.114920 0.000000 6.114920\n6.114920 6.114920 0.000000\nCs In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.778282 0.221718 0.221718 Br\n0.221718 0.221718 0.778282 Br\n0.221718 0.778282 0.778282 Br\n0.221718 0.778282 0.221718 Br\n0.778282 0.221718 0.778282 Br\n0.778282 0.778282 0.221718 Br\n",
"nsites": 10,
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"elements": [
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"In",
"Br"
],
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"density_atomic": 0.021867425993838306,
"volume": 457.30119323681487,
"volume_molar": 27.539321553880594,
"formula_full": "Cs3 In1 Br6",
"formula_reduced": "Cs3InBr6",
"formula_anonymous": "AB3C6",
"energy": -32.55904734,
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"updated_at": "2021-11-28T01:34:38.472000Z",
"spacegroup": 225
},
{
"id": "mp-1032743",
"created_at": "2022-09-04T14:39:31.212507Z",
"structure_string": "Y1 Mg6 Zn1 O8\n1.0\n8.982155 -0.000000 0.000000\n-0.000000 4.436865 0.000000\n-0.000000 0.000000 4.436865\nY Mg Zn O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267689 -0.000000 0.500000 Mg\n0.732311 0.000000 0.500000 Mg\n0.267689 0.500000 0.000000 Mg\n0.732311 0.500000 -0.000000 Mg\n0.500000 -0.000000 0.000000 Zn\n0.250528 -0.000000 -0.000000 O\n0.749472 0.000000 0.000000 O\n0.249888 0.500000 0.500000 O\n0.750112 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"density": 4.020702855633162,
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"volume": 176.82064667002635,
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"formula_full": "Y1 Mg6 Zn1 O8",
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"energy": -101.22898496,
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"spacegroup": 123
},
{
"id": "mp-1233619",
"created_at": "2022-09-04T14:39:31.285285Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.485610 0.379626 -0.875580\n-1.177751 7.130441 -2.811579\n0.532385 -0.169126 10.086412\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.223838 0.859982 0.074512 Sr\n0.788711 0.193582 0.967021 Sr\n0.226497 0.696640 0.737336 Mg\n0.001229 0.300446 0.596328 Zn\n0.910721 0.630587 0.335843 Zn\n0.540225 0.828619 0.494197 Sn\n0.408290 0.204262 0.495675 Sn\n0.360098 0.397492 0.236678 P\n0.690291 0.616405 0.769057 P\n0.783372 0.957407 0.255828 P\n0.212073 0.048778 0.749412 P\n0.952996 0.639343 0.843423 O\n0.629821 0.437781 0.217532 O\n0.629704 0.774770 0.716184 O\n0.989341 0.157942 0.733363 O\n0.484114 0.608075 0.857383 O\n0.197789 0.854567 0.610258 O\n0.803663 0.135223 0.399527 O\n0.187177 0.977001 0.872901 O\n0.345544 0.226301 0.282961 O\n0.805885 0.004182 0.122151 O\n0.186599 0.359358 0.100117 O\n0.272096 0.573865 0.363325 O\n0.686761 0.425291 0.629105 O\n0.543616 0.843510 0.241722 O\n0.995576 0.830427 0.265323 O\n0.453497 0.158907 0.770338 O\n",
"nsites": 27,
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"elements": [
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],
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"volume": 399.0105684554099,
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
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"spacegroup": 1
},
{
"id": "mp-1198529",
"created_at": "2022-09-04T14:39:31.738539Z",
"structure_string": "Hf8 Hg32 As16 Cl48\n1.0\n13.720493 0.000000 0.000000\n0.000000 13.818022 0.000000\n0.000000 0.000000 17.223055\nHf Hg As Cl\n8 32 16 48\ndirect\n0.703648 0.995098 0.116202 Hf\n0.203648 0.504902 0.883798 Hf\n0.296352 0.495098 0.383798 Hf\n0.796352 0.004902 0.616202 Hf\n0.296352 0.004902 0.883798 Hf\n0.796352 0.495098 0.116202 Hf\n0.703648 0.504902 0.616202 Hf\n0.203648 0.995098 0.383798 Hf\n0.730410 0.233990 0.872317 Hg\n0.230410 0.266010 0.127683 Hg\n0.269590 0.733990 0.627683 Hg\n0.769590 0.766010 0.372317 Hg\n0.269590 0.766010 0.127683 Hg\n0.769590 0.733990 0.872317 Hg\n0.730410 0.266010 0.372317 Hg\n0.230410 0.233990 0.627683 Hg\n0.479225 0.282806 0.997372 Hg\n0.979225 0.217194 0.002628 Hg\n0.520775 0.782806 0.502628 Hg\n0.020775 0.717194 0.497372 Hg\n0.520775 0.717194 0.002628 Hg\n0.020775 0.782806 0.997372 Hg\n0.479225 0.217194 0.497372 Hg\n0.979225 0.282806 0.502628 Hg\n0.586114 0.490319 0.857938 Hg\n0.086114 0.009681 0.142062 Hg\n0.413886 0.990319 0.642062 Hg\n0.913886 0.509681 0.357938 Hg\n0.413886 0.509681 0.142062 Hg\n0.913886 0.990319 0.857938 Hg\n0.586114 0.009681 0.357938 Hg\n0.086114 0.490319 0.642062 Hg\n0.476887 0.244993 0.748440 Hg\n0.976887 0.255007 0.251560 Hg\n0.523113 0.744993 0.751560 Hg\n0.023113 0.755007 0.248440 Hg\n0.523113 0.755007 0.251560 Hg\n0.023113 0.744993 0.748440 Hg\n0.476887 0.255007 0.248440 Hg\n0.976887 0.244993 0.751560 Hg\n0.562437 0.307963 0.867379 As\n0.062437 0.192037 0.132621 As\n0.437563 0.807963 0.632621 As\n0.937563 0.692037 0.367379 As\n0.437563 0.692037 0.132621 As\n0.937563 0.807963 0.867379 As\n0.562437 0.192037 0.367379 As\n0.062437 0.307963 0.632621 As\n0.902889 0.173109 0.872929 As\n0.402889 0.326891 0.127071 As\n0.097111 0.673109 0.627071 As\n0.597111 0.826891 0.372929 As\n0.097111 0.826891 0.127071 As\n0.597111 0.673109 0.872929 As\n0.902889 0.326891 0.372929 As\n0.402889 0.173109 0.627071 As\n0.772724 0.079234 0.229386 Cl\n0.272724 0.420766 0.770614 Cl\n0.227276 0.579234 0.270614 Cl\n0.727276 0.920766 0.729386 Cl\n0.227276 0.920766 0.770614 Cl\n0.727276 0.579234 0.229386 Cl\n0.772724 0.420766 0.729386 Cl\n0.272724 0.079234 0.270614 Cl\n0.869854 0.992210 0.054797 Cl\n0.369854 0.507790 0.945203 Cl\n0.130146 0.492210 0.445203 Cl\n0.630146 0.007790 0.554797 Cl\n0.130146 0.007790 0.945203 Cl\n0.630146 0.492210 0.054797 Cl\n0.869854 0.507790 0.554797 Cl\n0.369854 0.992210 0.445203 Cl\n0.539404 0.996412 0.174392 Cl\n0.039404 0.503588 0.825608 Cl\n0.460596 0.496412 0.325608 Cl\n0.960596 0.003588 0.674392 Cl\n0.460596 0.003588 0.825608 Cl\n0.960596 0.496412 0.174392 Cl\n0.539404 0.503588 0.674392 Cl\n0.039404 0.996412 0.325608 Cl\n0.669477 0.148783 0.048942 Cl\n0.169477 0.351217 0.951058 Cl\n0.330523 0.648783 0.451058 Cl\n0.830523 0.851217 0.548942 Cl\n0.330523 0.851217 0.951058 Cl\n0.830523 0.648783 0.048942 Cl\n0.669477 0.351217 0.548942 Cl\n0.169477 0.148783 0.451058 Cl\n0.643313 0.902814 0.001728 Cl\n0.143313 0.597186 0.998272 Cl\n0.356687 0.402814 0.498272 Cl\n0.856687 0.097186 0.501728 Cl\n0.356687 0.097186 0.998272 Cl\n0.856687 0.402814 0.001728 Cl\n0.643313 0.597186 0.501728 Cl\n0.143313 0.902814 0.498272 Cl\n0.737907 0.840120 0.181454 Cl\n0.237907 0.659880 0.818546 Cl\n0.262093 0.340120 0.318546 Cl\n0.762093 0.159880 0.681454 Cl\n0.262093 0.159880 0.818546 Cl\n0.762093 0.340120 0.181454 Cl\n0.737907 0.659880 0.681454 Cl\n0.237907 0.840120 0.318546 Cl\n",
"nsites": 104,
"nelements": 4,
"elements": [
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"Hg",
"As",
"Cl"
],
"chemical_system": "As-Cl-Hf-Hg",
"density": 5.465403924504257,
"density_atomic": 0.031849861964448264,
"volume": 3265.320274106299,
"volume_molar": 18.907902228028767,
"formula_full": "Hf8 Hg32 As16 Cl48",
"formula_reduced": "HfHg4(AsCl3)2",
"formula_anonymous": "AB2C4D6",
"energy": -377.95144974,
"energy_per_atom": -3.6341485551923074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.47944974,
"band_gap": 1.3812000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.302000Z",
"spacegroup": 61
},
{
"id": "mp-555425",
"created_at": "2022-09-04T14:39:31.828411Z",
"structure_string": "K2 Th1 Cu2 S4\n1.0\n2.010998 7.269256 0.000000\n-2.010998 7.269256 0.000000\n0.000000 2.598787 7.165654\nK Th Cu S\n2 1 2 4\ndirect\n0.138162 0.138162 0.434315 K\n0.861838 0.861838 0.565685 K\n0.000000 0.000000 0.000000 Th\n0.680856 0.680856 0.011644 Cu\n0.319144 0.319144 0.988356 Cu\n0.522415 0.522415 0.237714 S\n0.477585 0.477585 0.762286 S\n0.202363 0.202363 0.825888 S\n0.797637 0.797637 0.174112 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-K-S-Th",
"density": 4.48291829008372,
"density_atomic": 0.042959090426589915,
"volume": 209.501642391138,
"volume_molar": 14.0183153325624,
"formula_full": "K2 Th1 Cu2 S4",
"formula_reduced": "K2Th(CuS2)2",
"formula_anonymous": "AB2C2D4",
"energy": -47.39089014,
"energy_per_atom": -5.26565446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -45.37889014,
"band_gap": 1.1260000000000003,
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"is_magnetic": false,
"total_magnetization": 6.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.241000Z",
"spacegroup": 12
},
{
"id": "mp-18420",
"created_at": "2022-09-04T14:39:43.666612Z",
"structure_string": "Er12 Cr4 S24\n1.0\n3.743372 0.000000 0.000000\n0.000000 13.217181 0.000000\n0.000000 0.000000 15.857889\nEr Cr S\n12 4 24\ndirect\n0.000000 0.242669 0.598690 Er\n0.000000 0.757331 0.401310 Er\n0.500000 0.742669 0.901310 Er\n0.500000 0.257331 0.098690 Er\n0.500000 0.181346 0.852760 Er\n0.500000 0.818654 0.147240 Er\n0.000000 0.681346 0.647240 Er\n0.000000 0.318654 0.352760 Er\n0.500000 0.950347 0.721540 Er\n0.500000 0.049653 0.278460 Er\n0.000000 0.450347 0.778460 Er\n0.000000 0.549653 0.221540 Er\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.181277 0.980138 S\n0.000000 0.818723 0.019862 S\n0.500000 0.681277 0.519862 S\n0.500000 0.318723 0.480138 S\n0.500000 0.978268 0.902232 S\n0.500000 0.021732 0.097768 S\n0.000000 0.478268 0.597768 S\n0.000000 0.521732 0.402232 S\n0.000000 0.103969 0.746738 S\n0.000000 0.896031 0.253262 S\n0.500000 0.603969 0.753262 S\n0.500000 0.396031 0.246738 S\n0.000000 0.811180 0.789697 S\n0.000000 0.188820 0.210303 S\n0.500000 0.311180 0.710303 S\n0.500000 0.688820 0.289697 S\n0.000000 0.417901 0.075998 S\n0.000000 0.582099 0.924002 S\n0.500000 0.917901 0.424002 S\n0.500000 0.082099 0.575998 S\n0.500000 0.619841 0.109270 S\n0.500000 0.380159 0.890730 S\n0.000000 0.119841 0.390730 S\n0.000000 0.880159 0.609270 S\n",
"nsites": 40,
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"elements": [
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"S"
],
"chemical_system": "Cr-Er-S",
"density": 6.316778643009799,
"density_atomic": 0.05098152153478616,
"volume": 784.5980032727514,
"volume_molar": 11.812399039308623,
"formula_full": "Er12 Cr4 S24",
"formula_reduced": "Er3CrS6",
"formula_anonymous": "AB3C6",
"energy": -273.50691209,
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"decomposes_to": null,
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"energy_uncorrected": -261.43491209,
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"updated_at": "2021-11-28T01:34:41.256000Z",
"spacegroup": 58
}
]
}