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{
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"results": [
{
"id": "mp-19733",
"created_at": "2022-09-04T14:43:21.092284Z",
"structure_string": "Ce4 In2\n1.0\n2.741065 -4.747665 0.000000\n2.741065 4.747665 0.000000\n0.000000 0.000000 6.695572\nCe In\n4 2\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.750000 In\n0.333333 0.666667 0.250000 In\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ce-In",
"density": 7.52859747454237,
"density_atomic": 0.03442977374970961,
"volume": 174.26777310875025,
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"formula_full": "Ce4 In2",
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{
"id": "mp-1194679",
"created_at": "2022-09-04T14:43:21.096406Z",
"structure_string": "K20 Mn12 O24\n1.0\n6.226712 0.000000 0.000000\n0.000000 9.871527 0.000000\n0.000000 0.000000 17.016725\nK Mn O\n20 12 24\ndirect\n0.636335 0.419190 0.412376 K\n0.136335 0.580810 0.587624 K\n0.136335 0.919190 0.087624 K\n0.636335 0.080810 0.912376 K\n0.650537 0.389139 0.612577 K\n0.150537 0.610861 0.387423 K\n0.150537 0.889139 0.887423 K\n0.650537 0.110861 0.112577 K\n0.241920 0.911123 0.496796 K\n0.741920 0.088877 0.503204 K\n0.741920 0.411123 0.003204 K\n0.241920 0.588877 0.996796 K\n0.545471 0.056429 0.713529 K\n0.045471 0.943571 0.286471 K\n0.045471 0.556429 0.786471 K\n0.545471 0.443571 0.213529 K\n0.011810 0.885341 0.684648 K\n0.511810 0.114659 0.315352 K\n0.511810 0.385341 0.815352 K\n0.011810 0.614659 0.184648 K\n0.630233 0.725135 0.581021 Mn\n0.130233 0.274865 0.418979 Mn\n0.130233 0.225135 0.918979 Mn\n0.630233 0.774865 0.081021 Mn\n0.652741 0.750311 0.413238 Mn\n0.152741 0.249689 0.586762 Mn\n0.152741 0.250311 0.086762 Mn\n0.652741 0.749689 0.913238 Mn\n0.564110 0.727677 0.749731 Mn\n0.064110 0.272323 0.250269 Mn\n0.064110 0.227677 0.750269 Mn\n0.564110 0.772323 0.249731 Mn\n0.783061 0.643634 0.668608 O\n0.283061 0.356366 0.331392 O\n0.283061 0.143634 0.831392 O\n0.783061 0.856366 0.168608 O\n0.463185 0.649431 0.497262 O\n0.963185 0.350569 0.502738 O\n0.963185 0.149431 0.002738 O\n0.463185 0.850569 0.997262 O\n0.761431 0.642431 0.316965 O\n0.261431 0.357569 0.683035 O\n0.261431 0.142431 0.183035 O\n0.761431 0.857569 0.816965 O\n0.422921 0.642220 0.848270 O\n0.922921 0.357780 0.151730 O\n0.922921 0.142220 0.651730 O\n0.422921 0.857780 0.348270 O\n0.413292 0.808137 0.648043 O\n0.913292 0.191863 0.351957 O\n0.913292 0.308137 0.851957 O\n0.413292 0.691863 0.148043 O\n0.848732 0.800420 0.510133 O\n0.348732 0.199580 0.489867 O\n0.348732 0.300420 0.989867 O\n0.848732 0.699580 0.010133 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 2.8976264492856707,
"density_atomic": 0.0535388366061937,
"volume": 1045.9696838747068,
"volume_molar": 11.248172619618192,
"formula_full": "K20 Mn12 O24",
"formula_reduced": "K5Mn3O6",
"formula_anonymous": "A3B5C6",
"energy": -347.09066481,
"energy_per_atom": -6.198047585892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -310.58666481,
"band_gap": 0.8132999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0014483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.045000Z",
"spacegroup": 33
},
{
"id": "mp-1221809",
"created_at": "2022-09-04T14:43:21.097894Z",
"structure_string": "Na2 Te1 Br6 O6\n1.0\n4.352676 7.633024 0.000000\n-4.352676 7.633024 0.000000\n0.000000 3.122926 6.751182\nNa Te Br O\n2 1 6 6\ndirect\n0.330698 0.669302 0.500000 Na\n0.540221 0.459779 0.000000 Na\n0.022071 0.977929 0.000000 Te\n0.106437 0.611904 0.281903 Br\n0.693419 0.069853 0.234392 Br\n0.930147 0.306581 0.765608 Br\n0.388096 0.893563 0.718097 Br\n0.949606 0.844793 0.780532 Br\n0.155207 0.050394 0.219468 Br\n0.744342 0.559659 0.222899 O\n0.624549 0.671916 0.129984 O\n0.328084 0.375451 0.870016 O\n0.440341 0.255658 0.777101 O\n0.337203 0.526324 0.292541 O\n0.473676 0.662797 0.707459 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Na-O-Te",
"density": 2.7724779397518344,
"density_atomic": 0.033437090352203144,
"volume": 448.60362675102385,
"volume_molar": 18.01036123827445,
"formula_full": "Na2 Te1 Br6 O6",
"formula_reduced": "Na2Te(BrO)6",
"formula_anonymous": "AB2C6D6",
"energy": -52.67589972,
"energy_per_atom": -3.511726648,
"energy_above_hull": null,
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"energy_uncorrected": -51.70989972,
"band_gap": 0.6776,
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"is_magnetic": true,
"total_magnetization": 3.9993137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.301000Z",
"spacegroup": 5
},
{
"id": "mp-1232418",
"created_at": "2022-09-04T14:43:21.103742Z",
"structure_string": "Ca1 Tb3\n1.0\n-2.559686 2.559686 5.096764\n2.559686 -2.559686 5.096764\n2.559686 2.559686 -5.096764\nCa Tb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n",
"nsites": 4,
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"elements": [
"Ca",
"Tb"
],
"chemical_system": "Ca-Tb",
"density": 6.425236518900472,
"density_atomic": 0.029945535879215994,
"volume": 133.5758363494921,
"volume_molar": 20.110312215784152,
"formula_full": "Ca1 Tb3",
"formula_reduced": "CaTb3",
"formula_anonymous": "AB3",
"energy": -15.4176978,
"energy_per_atom": -3.85442445,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -15.4176978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0403925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.432000Z",
"spacegroup": 139
},
{
"id": "mp-674644",
"created_at": "2022-09-04T14:43:21.106058Z",
"structure_string": "Bi8 O12\n1.0\n6.908646 0.000000 0.000000\n-2.738325 7.152650 0.000000\n-0.001786 -2.578265 7.748191\nBi O\n8 12\ndirect\n0.801385 0.911492 0.882341 Bi\n0.175333 0.079770 0.620130 Bi\n0.038275 0.523273 0.485742 Bi\n0.585068 0.918668 0.407174 Bi\n0.819789 0.442623 0.935592 Bi\n0.281885 0.967312 0.085986 Bi\n0.550934 0.501076 0.554186 Bi\n0.360678 0.491434 0.057799 Bi\n0.397497 0.604849 0.349309 O\n0.816270 0.850996 0.586166 O\n0.382330 0.884932 0.660553 O\n0.478295 0.356372 0.779174 O\n0.475535 0.969356 0.843565 O\n0.163369 0.307822 0.500889 O\n0.623832 0.764130 0.114671 O\n0.708950 0.335705 0.379438 O\n0.164902 0.646975 0.019285 O\n0.889718 0.566546 0.729047 O\n0.265065 0.944754 0.368426 O\n0.957491 0.223914 0.896327 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 8.083446367760068,
"density_atomic": 0.05223598199560959,
"volume": 382.8778408278223,
"volume_molar": 11.528721256750105,
"formula_full": "Bi8 O12",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -110.93265143,
"energy_per_atom": -5.5466325715,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -109.00065143,
"band_gap": 0.5305,
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"total_magnetization": 0.0004212,
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"updated_at": "2021-11-28T01:36:18.594000Z",
"spacegroup": 1
},
{
"id": "mp-644246",
"created_at": "2022-09-04T14:43:21.174423Z",
"structure_string": "Eu1 H3 Pd1\n1.0\n3.830543 0.000000 0.000000\n0.000000 3.830543 0.000000\n0.000000 0.000000 3.830543\nEu H Pd\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"H",
"Pd"
],
"chemical_system": "Eu-H-Pd",
"density": 7.723010887586597,
"density_atomic": 0.08895881284678393,
"volume": 56.20578602607512,
"volume_molar": 6.769583099509307,
"formula_full": "Eu1 H3 Pd1",
"formula_reduced": "EuH3Pd",
"formula_anonymous": "ABC3",
"energy": -28.29552475,
"energy_per_atom": -5.65910495,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -28.29552475,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.8864342,
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"updated_at": "2021-11-28T01:36:07.785000Z",
"spacegroup": 221
},
{
"id": "mp-780526",
"created_at": "2022-09-04T14:43:21.107111Z",
"structure_string": "Li8 Mn4 C4 S4 O28\n1.0\n0.478098 -0.001084 4.929380\n9.377808 -0.002551 0.412536\n-0.003440 13.010328 -0.002539\nLi Mn C S O\n8 4 4 4 28\ndirect\n0.208528 0.164559 0.257433 Li\n0.208504 0.164516 0.757414 Li\n0.208554 0.164489 0.492586 Li\n0.208397 0.164536 0.992638 Li\n0.791520 0.835468 0.007446 Li\n0.791533 0.835550 0.507425 Li\n0.791463 0.835510 0.242656 Li\n0.791598 0.835388 0.742630 Li\n0.748122 0.362322 0.874728 Mn\n0.251456 0.637758 0.625009 Mn\n0.749161 0.362305 0.374949 Mn\n0.250846 0.637671 0.125067 Mn\n0.724234 0.076929 0.374941 C\n0.724134 0.076702 0.874918 C\n0.275931 0.923135 0.125115 C\n0.275906 0.923152 0.625111 C\n0.773251 0.400929 0.124922 S\n0.773385 0.400950 0.624916 S\n0.226731 0.599162 0.375040 S\n0.226500 0.598997 0.874989 S\n0.306996 0.056503 0.125056 O\n0.306992 0.056569 0.625072 O\n0.693087 0.943614 0.375049 O\n0.693134 0.943319 0.875044 O\n0.964861 0.118597 0.374905 O\n0.964608 0.118450 0.874884 O\n0.035340 0.881461 0.125114 O\n0.035397 0.881480 0.625108 O\n0.511701 0.179270 0.374913 O\n0.511371 0.178948 0.874866 O\n0.488504 0.820848 0.125135 O\n0.488542 0.820924 0.625098 O\n0.134761 0.455887 0.374948 O\n0.134275 0.455826 0.874925 O\n0.865534 0.544118 0.125068 O\n0.865552 0.544098 0.625051 O\n0.468056 0.423539 0.124982 O\n0.468206 0.423484 0.624945 O\n0.531920 0.576706 0.375099 O\n0.531770 0.576385 0.875091 O\n0.874145 0.315187 0.032763 O\n0.874393 0.315197 0.532738 O\n0.874509 0.315010 0.216937 O\n0.874659 0.314898 0.716893 O\n0.125364 0.685016 0.283047 O\n0.125611 0.684900 0.782993 O\n0.125460 0.684883 0.467197 O\n0.125495 0.684857 0.967146 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.4943495918785548,
"density_atomic": 0.0801523650991802,
"volume": 598.859434036725,
"volume_molar": 7.513366265048111,
"formula_full": "Li8 Mn4 C4 S4 O28",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -345.64113292,
"energy_per_atom": -7.200856935833333,
"energy_above_hull": null,
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"energy_uncorrected": -319.73313292,
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"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.574000Z",
"spacegroup": 11
},
{
"id": "mp-1176130",
"created_at": "2022-09-04T14:43:21.115629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.022382 0.000000 0.000000\n-0.135239 8.031166 0.000000\n-1.094082 -0.156472 11.948358\nLi Mn Co O\n9 2 5 16\ndirect\n0.997165 0.998627 0.250838 Li\n0.498248 0.755994 0.620749 Li\n0.999712 0.499851 0.000545 Li\n0.501104 0.246296 0.377622 Li\n0.002302 0.001755 0.749361 Li\n0.499786 0.748246 0.126698 Li\n0.000496 0.499917 0.499481 Li\n0.501193 0.249588 0.874633 Li\n0.999528 0.999547 0.499397 Li\n0.000209 0.000672 0.000605 Mn\n0.000766 0.498107 0.749036 Mn\n0.498034 0.759064 0.379979 Co\n0.498877 0.252042 0.126893 Co\n0.499793 0.749954 0.874720 Co\n0.001570 0.502108 0.250536 Co\n0.504043 0.238907 0.618353 Co\n0.478181 0.012239 0.122027 O\n0.977251 0.748711 0.490419 O\n0.477447 0.511563 0.871419 O\n0.975586 0.262997 0.245001 O\n0.494459 0.023935 0.626653 O\n0.975975 0.757157 0.993708 O\n0.477384 0.520170 0.367144 O\n0.976539 0.257938 0.743266 O\n0.503946 0.974650 0.372242 O\n0.024539 0.742128 0.755008 O\n0.523779 0.488682 0.132994 O\n0.019658 0.250068 0.508729 O\n0.523342 0.988212 0.878944 O\n0.023959 0.737310 0.257418 O\n0.519985 0.480013 0.628651 O\n0.025148 0.243557 0.006926 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.139540075588954,
"density_atomic": 0.11033512592054341,
"volume": 290.0254994320162,
"volume_molar": 5.458044942402818,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -202.90805508,
"energy_per_atom": -6.34087672125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:15.496000Z",
"spacegroup": 1
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{
"id": "mp-1044528",
"created_at": "2022-09-04T14:43:21.119697Z",
"structure_string": "Pr2 Mg2 Cr4 O12\n1.0\n5.285591 0.000000 0.000000\n0.000000 5.435023 0.000000\n0.000000 0.000000 7.718401\nPr Mg Cr O\n2 2 4 12\ndirect\n0.008445 0.701110 0.000000 Pr\n0.508445 0.298890 0.500000 Pr\n0.480127 0.194458 0.000000 Mg\n0.980127 0.805542 0.500000 Mg\n0.996474 0.242981 0.749646 Cr\n0.996474 0.242981 0.250354 Cr\n0.496474 0.757019 0.249646 Cr\n0.496474 0.757019 0.750354 Cr\n0.083513 0.194451 0.500000 O\n0.211935 0.974902 0.806902 O\n0.211935 0.974902 0.193098 O\n0.318228 0.449743 0.193372 O\n0.318228 0.449743 0.806628 O\n0.372257 0.726047 0.500000 O\n0.583513 0.805549 0.000000 O\n0.711935 0.025098 0.693098 O\n0.711935 0.025098 0.306902 O\n0.818228 0.550257 0.693372 O\n0.818228 0.550257 0.306628 O\n0.872257 0.273953 0.000000 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 5.470021959754206,
"density_atomic": 0.0902002449699027,
"volume": 221.7288878392009,
"volume_molar": 6.676412865629601,
"formula_full": "Pr2 Mg2 Cr4 O12",
"formula_reduced": "PrMgCr2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 31
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{
"id": "mp-1219490",
"created_at": "2022-09-04T14:43:21.120887Z",
"structure_string": "Re1 W2\n1.0\n0.000000 2.244665 6.733286\n1.577158 0.000000 6.733286\n1.577158 2.244665 0.000000\nRe W\n1 2\ndirect\n0.000000 0.000000 0.000000 Re\n0.334035 0.334035 0.665965 W\n0.665965 0.665965 0.334035 W\n",
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"elements": [
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"density": 19.29240960912995,
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"volume": 47.67424187109373,
"volume_molar": 9.570033172467074,
"formula_full": "Re1 W2",
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}