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{
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"results": [
{
"id": "mp-1045281",
"created_at": "2022-09-04T14:46:03.023346Z",
"structure_string": "Ca4 Co2 W2 O12\n1.0\n2.765369 -2.804440 3.948216\n2.790032 2.792969 3.969402\n-5.564028 0.069751 7.925159\nCa Co W O\n4 2 2 12\ndirect\n0.113137 0.152441 0.635755 Ca\n0.611894 0.654147 0.135799 Ca\n0.362985 0.403720 0.885068 Ca\n0.864181 0.900646 0.385626 Ca\n0.263325 0.234767 0.252850 Co\n0.761594 0.738576 0.753140 Co\n0.017460 0.979005 0.000971 W\n0.518447 0.477828 0.500697 W\n0.189486 0.127953 0.077736 O\n0.689005 0.627311 0.578185 O\n0.819596 0.330912 0.876304 O\n0.320032 0.830652 0.376306 O\n0.704680 0.042674 0.162096 O\n0.204869 0.541479 0.661853 O\n0.871703 0.796166 0.923717 O\n0.371476 0.296399 0.423459 O\n0.335600 0.884749 0.836219 O\n0.835874 0.384790 0.336189 O\n0.236936 0.605173 0.111744 O\n0.738106 0.104075 0.611286 O\n",
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"formula_full": "Ca4 Co2 W2 O12",
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"spacegroup": 146
},
{
"id": "mp-1978995",
"created_at": "2022-09-04T14:41:07.136426Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n-0.008096 0.060849 4.861631\n6.124608 -0.022079 0.019450\n-0.036471 10.227890 0.126132\nLi Mn P O\n2 4 4 16\ndirect\n0.754198 0.254683 0.798043 Li\n0.250593 0.748067 0.296392 Li\n0.801156 0.493045 0.085701 Mn\n0.214640 0.505879 0.577938 Mn\n0.698339 0.006142 0.508602 Mn\n0.286047 0.996466 0.016240 Mn\n0.149956 0.007621 0.689369 P\n0.817043 0.995230 0.206675 P\n0.682789 0.502539 0.387642 P\n0.349381 0.494243 0.904910 P\n0.922714 0.000848 0.350454 O\n0.080713 0.002472 0.835760 O\n0.469807 0.016685 0.667049 O\n0.505773 0.981579 0.202044 O\n0.946192 0.190805 0.129279 O\n0.019599 0.816940 0.610974 O\n0.001647 0.213196 0.631824 O\n0.969921 0.791759 0.141101 O\n0.499085 0.289669 0.963281 O\n0.529362 0.705389 0.453374 O\n0.553490 0.306602 0.464691 O\n0.477736 0.685417 0.983087 O\n0.576999 0.497128 0.243781 O\n0.419632 0.498533 0.758612 O\n0.993921 0.516613 0.392281 O\n0.029263 0.482450 0.926746 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3458123159340603,
"density_atomic": 0.08538810285325513,
"volume": 304.4920677612741,
"volume_molar": 7.052669586007118,
"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -207.24980069000003,
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"band_gap": 0.3659000000000003,
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"is_magnetic": true,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.403000Z",
"spacegroup": 2
},
{
"id": "mp-19753",
"created_at": "2022-09-04T14:44:00.574636Z",
"structure_string": "Gd1 Si2 Pd2\n1.0\n-2.092997 2.092997 4.996925\n2.092997 -2.092997 4.996925\n2.092997 2.092997 -4.996925\nGd Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.617078 0.617078 0.000000 Si\n0.382922 0.382922 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Gd-Pd-Si",
"density": 8.083969435680592,
"density_atomic": 0.057104452269888674,
"volume": 87.55884701194329,
"volume_molar": 10.545834029784558,
"formula_full": "Gd1 Si2 Pd2",
"formula_reduced": "Gd(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -39.85580528,
"energy_per_atom": -7.971161056,
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"energy_uncorrected": -39.99780528,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:13.173000Z",
"spacegroup": 139
},
{
"id": "mp-561922",
"created_at": "2022-09-04T14:42:05.811665Z",
"structure_string": "La4 Co4 O12\n1.0\n1.595188 4.548246 2.619800\n-4.829957 -0.038534 2.815795\n3.205616 -4.538537 5.439194\nLa Co O\n4 4 12\ndirect\n0.247430 0.747862 0.498289 La\n0.751017 0.253482 0.000561 La\n0.748984 0.246525 0.499441 La\n0.252569 0.752136 0.001707 La\n0.250000 0.250000 0.250000 Co\n0.750000 0.749998 0.750000 Co\n0.250000 0.249998 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.964010 0.020458 0.285881 O\n0.474255 0.541477 0.780010 O\n0.025745 0.958521 0.719992 O\n0.535993 0.479546 0.214119 O\n0.759650 0.677249 0.492432 O\n0.251673 0.186033 0.995855 O\n0.248328 0.313967 0.504151 O\n0.740353 0.822746 0.007568 O\n0.531943 0.032709 0.713700 O\n0.023287 0.540414 0.215301 O\n0.476709 0.959584 0.284699 O\n0.968054 0.467290 0.786297 O\n",
"nsites": 20,
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"elements": [
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O",
"density": 6.850938507647742,
"density_atomic": 0.08391197968908505,
"volume": 238.3449904781775,
"volume_molar": 7.176735410502224,
"formula_full": "La4 Co4 O12",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
"energy": -159.42352011,
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"updated_at": "2021-11-28T01:35:32.860000Z",
"spacegroup": 2
},
{
"id": "mp-585261",
"created_at": "2022-09-04T14:43:16.907213Z",
"structure_string": "Li1 Mo4 P4 O22\n1.0\n6.473687 0.000000 0.000000\n-0.072058 7.574014 0.000000\n-0.039568 -2.466180 8.754856\nLi Mo P O\n1 4 4 22\ndirect\n0.000000 0.500000 0.000000 Li\n0.745160 0.831451 0.147395 Mo\n0.753132 0.609349 0.703235 Mo\n0.246868 0.390651 0.296765 Mo\n0.254840 0.168549 0.852605 Mo\n0.247427 0.923834 0.116637 P\n0.750887 0.490365 0.325379 P\n0.249113 0.509635 0.674621 P\n0.752573 0.076166 0.883363 P\n0.758757 0.967140 0.328148 O\n0.441416 0.803134 0.116580 O\n0.059824 0.791970 0.110073 O\n0.756998 0.907572 0.749007 O\n0.250380 0.973802 0.960458 O\n0.765512 0.582384 0.190408 O\n0.244142 0.624443 0.361759 O\n0.747150 0.637204 0.478618 O\n0.062994 0.639701 0.690049 O\n0.445337 0.633507 0.700097 O\n0.232807 0.360859 0.092213 O\n0.767193 0.639141 0.907787 O\n0.554663 0.366493 0.299903 O\n0.937006 0.360299 0.309951 O\n0.252850 0.362796 0.521382 O\n0.755858 0.375557 0.638241 O\n0.234488 0.417616 0.809592 O\n0.749620 0.026198 0.039542 O\n0.243002 0.092428 0.250993 O\n0.940176 0.208030 0.889927 O\n0.558584 0.196866 0.883420 O\n0.241243 0.032860 0.671852 O\n",
"nsites": 31,
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"elements": [
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"O"
],
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"density": 3.3522189594589644,
"density_atomic": 0.07221624211220817,
"volume": 429.266313135386,
"volume_molar": 8.33903922976623,
"formula_full": "Li1 Mo4 P4 O22",
"formula_reduced": "LiMo4(P2O11)2",
"formula_anonymous": "AB4C4D22",
"energy": -247.10911705,
"energy_per_atom": -7.971261840322581,
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"updated_at": "2021-11-28T01:36:03.030000Z",
"spacegroup": 2
},
{
"id": "mp-1519457",
"created_at": "2022-09-04T14:47:22.907600Z",
"structure_string": "K1 Ba1 La1 W1 O6\n1.0\n0.000000 -4.344547 -4.344547\n4.344547 0.000000 -4.344547\n4.344547 -4.344547 -0.000000\nK Ba La W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 -0.000000 La\n0.500000 0.500000 0.500000 W\n0.725486 0.274514 0.274514 O\n0.274514 0.725486 0.725486 O\n0.725486 0.274514 0.725486 O\n0.274514 0.725486 0.274514 O\n0.725486 0.725486 0.274514 O\n0.274514 0.274514 0.725486 O\n",
"nsites": 10,
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"elements": [
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"La",
"W",
"O"
],
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"density": 6.025936756398573,
"density_atomic": 0.060972851325839676,
"volume": 164.00741940966276,
"volume_molar": 9.876757653693453,
"formula_full": "K1 Ba1 La1 W1 O6",
"formula_reduced": "KBaLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.7127329,
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"updated_at": "2021-11-28T01:37:57.982000Z",
"spacegroup": 216
},
{
"id": "mp-757615",
"created_at": "2022-09-04T14:44:51.684527Z",
"structure_string": "Li4 P8 W4 O28\n1.0\n8.582501 0.000000 0.000000\n0.000000 7.239153 0.000000\n0.000000 3.627602 8.357493\nLi P W O\n4 8 4 28\ndirect\n0.952456 0.712966 0.167792 Li\n0.452456 0.287034 0.332208 Li\n0.547544 0.712966 0.667792 Li\n0.047544 0.287034 0.832208 Li\n0.726508 0.459417 0.470938 P\n0.226508 0.540583 0.029062 P\n0.733872 0.062044 0.753349 P\n0.233872 0.937956 0.746651 P\n0.766128 0.062044 0.253349 P\n0.266128 0.937956 0.246651 P\n0.773492 0.459417 0.970938 P\n0.273492 0.540583 0.529062 P\n0.576798 0.757971 0.113449 W\n0.076798 0.242029 0.386551 W\n0.923202 0.757971 0.613449 W\n0.423202 0.242029 0.886551 W\n0.595754 0.512098 0.345958 O\n0.886206 0.430974 0.408624 O\n0.766614 0.609827 0.051555 O\n0.266614 0.390173 0.448445 O\n0.386206 0.569026 0.091376 O\n0.662805 0.249254 0.601861 O\n0.095754 0.487902 0.154042 O\n0.235625 0.113060 0.802239 O\n0.883813 0.114707 0.808552 O\n0.596522 0.020899 0.878124 O\n0.837195 0.249254 0.101861 O\n0.096522 0.979101 0.621876 O\n0.264375 0.113060 0.302239 O\n0.616187 0.114707 0.308552 O\n0.383813 0.885293 0.691448 O\n0.735625 0.886940 0.697761 O\n0.903478 0.020899 0.378124 O\n0.162805 0.750746 0.898139 O\n0.403478 0.979101 0.121876 O\n0.116187 0.885293 0.191448 O\n0.764375 0.886940 0.197761 O\n0.904246 0.512098 0.845958 O\n0.337195 0.750746 0.398139 O\n0.613794 0.430974 0.908624 O\n0.733386 0.609827 0.551555 O\n0.233386 0.390173 0.948445 O\n0.113794 0.569026 0.591376 O\n0.404246 0.487902 0.654042 O\n",
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"density": 4.665478334824134,
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"formula_full": "Li4 P8 W4 O28",
"formula_reduced": "LiP2WO7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 14
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{
"id": "mp-1102532",
"created_at": "2022-09-04T14:47:14.458411Z",
"structure_string": "Nb4 Ge4 Rh4\n1.0\n3.876682 0.000000 0.000000\n0.000000 6.507360 0.000000\n0.000000 0.000000 7.507878\nNb Ge Rh\n4 4 4\ndirect\n0.250000 0.971962 0.321653 Nb\n0.250000 0.471962 0.178347 Nb\n0.750000 0.028038 0.678347 Nb\n0.750000 0.528038 0.821653 Nb\n0.250000 0.739527 0.623739 Ge\n0.250000 0.239527 0.876261 Ge\n0.750000 0.260473 0.376261 Ge\n0.750000 0.760473 0.123739 Ge\n0.250000 0.355456 0.562335 Rh\n0.250000 0.855456 0.937665 Rh\n0.750000 0.644544 0.437665 Rh\n0.750000 0.144544 0.062335 Rh\n",
"nsites": 12,
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"elements": [
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"formula_full": "Nb4 Ge4 Rh4",
"formula_reduced": "NbGeRh",
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{
"id": "mp-756345",
"created_at": "2022-09-04T14:40:42.935544Z",
"structure_string": "V4 Ni2 O12\n1.0\n0.071195 -2.786819 4.134509\n7.569049 -1.726176 -4.127561\n2.951996 4.547111 0.193253\nV Ni O\n4 2 12\ndirect\n0.214119 0.751197 0.704793 V\n0.984290 0.003117 0.962626 V\n0.484306 0.503123 0.462619 V\n0.714105 0.251183 0.204794 V\n0.048275 0.349187 0.750634 Ni\n0.548288 0.849195 0.250688 Ni\n0.456817 0.071311 0.209886 O\n0.956775 0.571289 0.709889 O\n0.948920 0.197395 0.078900 O\n0.448914 0.697387 0.578829 O\n0.507779 0.374927 0.915502 O\n0.007793 0.874951 0.415494 O\n0.996885 0.123880 0.660268 O\n0.496912 0.623850 0.160352 O\n0.616303 0.330884 0.467701 O\n0.116302 0.830894 0.967729 O\n0.102005 0.423505 0.375857 O\n0.602008 0.923529 0.875842 O\n",
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"formula_full": "V4 Ni2 O12",
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{
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