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{
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"results": [
{
"id": "mp-860893",
"created_at": "2022-09-04T14:44:41.519724Z",
"structure_string": "Li4 Fe4 Si6 O20\n1.0\n0.000000 8.519349 9.199835\n3.428033 0.000000 9.199835\n3.428033 8.519349 0.000000\nLi Fe Si O\n4 4 6 20\ndirect\n0.320538 0.080334 0.504437 Li\n0.169666 0.929462 0.155310 Li\n0.745563 0.155310 0.929462 Li\n0.094690 0.504437 0.080334 Li\n0.483935 0.972536 0.786946 Fe\n0.277464 0.766065 0.493417 Fe\n0.463054 0.493417 0.766065 Fe\n0.756583 0.786946 0.972536 Fe\n0.280557 0.012386 0.263183 Si\n0.237614 0.969443 0.806126 Si\n0.750081 0.249919 0.249919 Si\n0.986817 0.806126 0.969443 Si\n0.443874 0.263183 0.012386 Si\n0.000081 0.499919 0.499919 Si\n0.779885 0.684994 0.563250 O\n0.331686 0.053890 0.728367 O\n0.503133 0.870696 0.188884 O\n0.093506 0.266513 0.456701 O\n0.305031 0.010761 0.067130 O\n0.239239 0.944969 0.632922 O\n0.983487 0.156494 0.066721 O\n0.379304 0.746867 0.812712 O\n0.196110 0.918314 0.363943 O\n0.565006 0.470115 0.278128 O\n0.686750 0.278128 0.470115 O\n0.521633 0.363943 0.918314 O\n0.061116 0.812712 0.746867 O\n0.793299 0.066721 0.156494 O\n0.182870 0.632922 0.944969 O\n0.617078 0.067130 0.010761 O\n0.183279 0.456701 0.266513 O\n0.437288 0.188884 0.870696 O\n0.886057 0.728367 0.053890 O\n0.971872 0.563250 0.684994 O\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.06327286202010764,
"volume": 537.3551774723744,
"volume_molar": 9.517730931921824,
"formula_full": "Li4 Fe4 Si6 O20",
"formula_reduced": "Li2Fe2Si3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -260.597173,
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"updated_at": "2021-11-28T01:36:43.203000Z",
"spacegroup": 43
},
{
"id": "mp-766455",
"created_at": "2022-09-04T14:44:40.196464Z",
"structure_string": "Li4 Mn8 P8 O32\n1.0\n5.149745 0.000000 0.000000\n0.000000 10.196449 0.000000\n0.000000 0.000000 14.198441\nLi Mn P O\n4 8 8 32\ndirect\n0.552391 0.222305 0.250065 Li\n0.552391 0.277695 0.750065 Li\n0.447609 0.722305 0.250065 Li\n0.447609 0.777695 0.750065 Li\n0.058506 0.033308 0.247110 Mn\n0.555419 0.222110 0.998673 Mn\n0.555419 0.277890 0.498673 Mn\n0.058506 0.466692 0.747110 Mn\n0.941494 0.533308 0.247110 Mn\n0.444581 0.722110 0.998673 Mn\n0.444581 0.777890 0.498673 Mn\n0.941494 0.966692 0.747110 Mn\n0.433417 0.029782 0.623681 P\n0.052669 0.213954 0.872096 P\n0.052669 0.286046 0.372096 P\n0.433417 0.470218 0.123681 P\n0.566583 0.529782 0.623681 P\n0.947331 0.713954 0.872096 P\n0.947331 0.786046 0.372096 P\n0.566583 0.970218 0.123681 P\n0.137031 0.005955 0.631414 O\n0.464187 0.033857 0.032834 O\n0.440127 0.035345 0.212677 O\n0.997016 0.065309 0.863128 O\n0.495082 0.179141 0.624437 O\n0.926466 0.235324 0.463058 O\n0.934774 0.217611 0.283092 O\n0.350485 0.242276 0.872869 O\n0.350485 0.257724 0.372869 O\n0.934774 0.282389 0.783092 O\n0.926466 0.264676 0.963058 O\n0.495082 0.320859 0.124437 O\n0.997016 0.434691 0.363128 O\n0.440127 0.464655 0.712677 O\n0.464187 0.466143 0.532834 O\n0.137031 0.494045 0.131414 O\n0.862969 0.505955 0.631414 O\n0.535813 0.533857 0.032834 O\n0.559873 0.535345 0.212677 O\n0.002984 0.565309 0.863128 O\n0.504918 0.679141 0.624437 O\n0.073534 0.735324 0.463058 O\n0.065226 0.717611 0.283092 O\n0.649515 0.742276 0.872869 O\n0.649515 0.757724 0.372869 O\n0.065226 0.782389 0.783092 O\n0.073534 0.764676 0.963058 O\n0.504918 0.820859 0.124437 O\n0.002984 0.934691 0.363128 O\n0.559873 0.964655 0.712677 O\n0.535813 0.966143 0.532834 O\n0.862969 0.994045 0.131414 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.732953343019499,
"density_atomic": 0.06974739737657645,
"volume": 745.5475323221648,
"volume_molar": 8.634215736374474,
"formula_full": "Li4 Mn8 P8 O32",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -411.13069035,
"energy_per_atom": -7.906359429807693,
"energy_above_hull": null,
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"energy_uncorrected": -375.80269035,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.336000Z",
"spacegroup": 29
},
{
"id": "mp-1023963",
"created_at": "2022-09-04T14:44:30.733310Z",
"structure_string": "Te2 Mo1 W1 S2\n1.0\n1.681735 -2.912851 0.000000\n1.681735 2.912851 0.000000\n0.000000 0.000000 23.919233\nTe Mo W S\n2 1 1 2\ndirect\n0.666667 0.333333 0.070998 Te\n0.666667 0.333333 0.229932 Te\n0.666667 0.333333 0.451410 Mo\n0.333333 0.666667 0.150435 W\n0.333333 0.666667 0.514635 S\n0.333333 0.666667 0.388195 S\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.245243331618618,
"density_atomic": 0.025603431335441122,
"volume": 234.34358939594944,
"volume_molar": 23.520834692434182,
"formula_full": "Te2 Mo1 W1 S2",
"formula_reduced": "Te2MoWS2",
"formula_anonymous": "ABC2D2",
"energy": -42.57324179,
"energy_per_atom": -7.095540298333333,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.734000Z",
"spacegroup": 156
},
{
"id": "mp-971678",
"created_at": "2022-09-04T14:44:41.533250Z",
"structure_string": "Na6 Ni4 Sb2 O12\n1.0\n5.296654 -0.001748 -0.850340\n-0.403034 8.927515 -2.551019\n0.009248 0.016868 5.683906\nNa Ni Sb O\n6 4 2 12\ndirect\n0.250000 0.250000 0.499999 Na\n0.750000 0.750000 0.499999 Na\n0.762130 0.412623 0.500000 Na\n0.262130 0.912623 0.500000 Na\n0.737869 0.087377 0.500000 Na\n0.237869 0.587377 0.500000 Na\n0.500697 0.833101 0.999999 Ni\n0.999303 0.666899 0.999999 Ni\n0.000697 0.333101 0.999999 Ni\n0.499303 0.166899 0.999999 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.124869 0.124868 0.795716 O\n0.624869 0.624868 0.795716 O\n0.375132 0.375132 0.204284 O\n0.875132 0.875132 0.204284 O\n0.874714 0.193193 0.204414 O\n0.374714 0.693193 0.204414 O\n0.352431 0.033953 0.204414 O\n0.852431 0.533953 0.204414 O\n0.147570 0.466046 0.795585 O\n0.647570 0.966046 0.795585 O\n0.625285 0.306808 0.795585 O\n0.125285 0.806808 0.795585 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Ni",
"Sb",
"O"
],
"chemical_system": "Na-Ni-O-Sb",
"density": 4.987901993423923,
"density_atomic": 0.08919649056868123,
"volume": 269.0688820488965,
"volume_molar": 6.751544507642884,
"formula_full": "Na6 Ni4 Sb2 O12",
"formula_reduced": "Na3Ni2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -141.60596836000002,
"energy_per_atom": -5.9002486816666675,
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"total_magnetization": 1e-06,
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"updated_at": "2021-11-28T01:36:43.677000Z",
"spacegroup": 12
},
{
"id": "mp-1176063",
"created_at": "2022-09-04T14:44:30.454387Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.979998 0.000000 0.000000\n-0.240759 10.018429 0.000000\n-1.158591 -4.519612 9.660622\nLi Mn Co O\n9 2 5 16\ndirect\n0.134152 0.946747 0.261073 Li\n0.865870 0.058808 0.746597 Li\n0.643340 0.183691 0.257884 Li\n0.624419 0.689827 0.252879 Li\n0.370060 0.810954 0.746974 Li\n0.113889 0.437684 0.245519 Li\n0.871118 0.565131 0.749681 Li\n0.382895 0.306034 0.745682 Li\n0.732048 0.122310 0.490402 Li\n0.001771 0.000084 0.001144 Mn\n0.258270 0.369910 0.499915 Mn\n0.497066 0.251173 0.998683 Co\n0.998495 0.500158 0.999092 Co\n0.762437 0.627924 0.503024 Co\n0.502905 0.748307 0.001028 Co\n0.241835 0.884253 0.500696 Co\n0.602346 0.959072 0.118299 O\n0.305659 0.069514 0.614976 O\n0.044547 0.214032 0.112916 O\n0.049933 0.708935 0.114613 O\n0.829413 0.834283 0.610506 O\n0.548693 0.462335 0.116555 O\n0.347685 0.588554 0.612969 O\n0.798238 0.348546 0.609205 O\n0.649359 0.900496 0.385362 O\n0.400317 0.039597 0.883111 O\n0.189271 0.173914 0.381779 O\n0.166628 0.668792 0.392499 O\n0.956266 0.787509 0.885751 O\n0.720384 0.414791 0.395561 O\n0.448734 0.537328 0.883796 O\n0.941956 0.289307 0.881829 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1626278739577165,
"density_atomic": 0.11095050712080466,
"volume": 288.41688812794604,
"volume_molar": 5.42777218083645,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.16685102,
"energy_per_atom": -6.505214094375,
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"updated_at": "2021-11-28T01:36:40.304000Z",
"spacegroup": 1
},
{
"id": "mp-26533",
"created_at": "2022-09-04T14:44:30.460276Z",
"structure_string": "Li2 Nb4 P6 O24\n1.0\n4.444876 7.745855 0.000000\n-4.444876 7.745855 0.000000\n0.000000 5.146698 7.316854\nLi Nb P O\n2 4 6 24\ndirect\n0.933642 0.467618 0.995688 Li\n0.467618 0.933642 0.495688 Li\n0.142474 0.642892 0.571586 Nb\n0.858972 0.356104 0.428865 Nb\n0.642892 0.142474 0.071586 Nb\n0.356104 0.858972 0.928865 Nb\n0.040160 0.248966 0.751901 P\n0.749620 0.958285 0.751358 P\n0.248966 0.040160 0.251901 P\n0.958285 0.749620 0.251358 P\n0.541284 0.459223 0.247528 P\n0.459223 0.541284 0.747528 P\n0.705956 0.996885 0.922428 O\n0.055923 0.411814 0.756836 O\n0.727640 0.437675 0.242547 O\n0.795206 0.120230 0.579181 O\n0.996885 0.705956 0.422428 O\n0.084380 0.221662 0.253094 O\n0.561248 0.281759 0.239099 O\n0.910981 0.773583 0.751714 O\n0.281759 0.561248 0.739099 O\n0.120230 0.795206 0.079181 O\n0.584172 0.937894 0.759596 O\n0.623139 0.505728 0.574517 O\n0.493448 0.382073 0.920824 O\n0.204549 0.878205 0.424877 O\n0.382073 0.493448 0.420824 O\n0.773583 0.910981 0.251714 O\n0.437675 0.727640 0.742547 O\n0.006153 0.296455 0.578363 O\n0.505728 0.623139 0.074517 O\n0.221662 0.084380 0.753094 O\n0.411814 0.055923 0.256836 O\n0.937894 0.584172 0.259596 O\n0.878205 0.204549 0.924877 O\n0.296455 0.006153 0.078363 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.1486305392401226,
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"volume": 503.8292738741565,
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"formula_full": "Li2 Nb4 P6 O24",
"formula_reduced": "LiNb2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -295.18027693,
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"spacegroup": 9
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{
"id": "mp-1227499",
"created_at": "2022-09-04T14:44:27.802201Z",
"structure_string": "Ca4 Al4 Si2 O14\n1.0\n7.757783 0.000000 0.000000\n0.000000 5.102854 0.000000\n0.000000 0.008843 7.784983\nCa Al Si O\n4 4 2 14\ndirect\n0.342283 0.516239 0.925441 Ca\n0.842283 0.483761 0.074559 Ca\n0.664971 0.514508 0.604259 Ca\n0.164971 0.485492 0.395741 Ca\n0.500505 0.000294 0.250813 Al\n0.000505 0.999706 0.749187 Al\n0.142555 0.959782 0.107024 Al\n0.642555 0.040218 0.892976 Al\n0.856334 0.952075 0.394065 Si\n0.356334 0.047925 0.605935 Si\n0.490814 0.179430 0.745656 O\n0.990814 0.820570 0.254344 O\n0.409562 0.190319 0.421040 O\n0.909562 0.809681 0.578960 O\n0.588442 0.198202 0.088400 O\n0.088442 0.801798 0.911600 O\n0.336217 0.798535 0.169334 O\n0.836217 0.201465 0.830666 O\n0.668972 0.813342 0.347452 O\n0.168972 0.186658 0.652548 O\n0.141301 0.299081 0.113516 O\n0.641301 0.700919 0.886484 O\n0.858044 0.268548 0.397442 O\n0.358044 0.731452 0.602558 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Ca4 Al4 Si2 O14",
"formula_reduced": "Ca2Al2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -186.26614166,
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"updated_at": "2021-11-28T01:36:41.487000Z",
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{
"id": "mp-1227990",
"created_at": "2022-09-04T14:44:28.277849Z",
"structure_string": "Ba1 H3 I1 O6\n1.0\n3.920646 2.197852 2.456546\n-3.890109 2.112916 2.485545\n-0.058180 -4.398924 2.553507\nBa H I O\n1 3 1 6\ndirect\n0.003514 0.002248 0.002979 Ba\n0.381622 0.649791 0.942943 H\n0.935106 0.399025 0.646368 H\n0.612066 0.062483 0.353874 H\n0.488080 0.507776 0.488212 I\n0.439260 0.758791 0.795290 O\n0.784386 0.420364 0.749911 O\n0.748244 0.789496 0.428150 O\n0.223527 0.255769 0.584104 O\n0.248263 0.570855 0.202998 O\n0.575932 0.213402 0.245172 O\n",
"nsites": 11,
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],
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"volume": 127.87397832861217,
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"formula_full": "Ba1 H3 I1 O6",
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"spacegroup": 1
},
{
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