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{
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"results": [
{
"id": "mp-1176247",
"created_at": "2022-09-04T14:41:49.761829Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.015373 0.000000 0.000000\n-1.603791 4.841310 0.000000\n-0.214073 -0.234651 11.723319\nLi Mn Co O\n9 2 5 16\ndirect\n0.001202 0.501725 0.128678 Li\n0.503446 0.498954 0.246902 Li\n0.015401 0.510057 0.370626 Li\n0.515692 0.511899 0.489467 Li\n0.992530 0.495678 0.620763 Li\n0.487619 0.491999 0.753696 Li\n0.996240 0.496302 0.882078 Li\n0.501361 0.502071 0.010236 Li\n0.508490 0.005457 0.120548 Li\n0.001829 0.001015 0.002880 Mn\n0.985703 0.985252 0.751914 Mn\n0.006561 0.016501 0.246591 Co\n0.504724 0.010402 0.363614 Co\n0.003037 0.006111 0.498983 Co\n0.488962 0.986936 0.622556 Co\n0.492977 0.994269 0.876512 Co\n0.253482 0.782135 0.989753 O\n0.787090 0.772525 0.115733 O\n0.264492 0.778730 0.256523 O\n0.777886 0.783394 0.380271 O\n0.247443 0.774620 0.506628 O\n0.746852 0.751122 0.637125 O\n0.238098 0.769003 0.755385 O\n0.754028 0.778347 0.874429 O\n0.767529 0.243076 0.253315 O\n0.261998 0.250963 0.377459 O\n0.745263 0.215864 0.502809 O\n0.210335 0.212367 0.633986 O\n0.727846 0.203588 0.752545 O\n0.232657 0.210818 0.872987 O\n0.749711 0.219927 0.988833 O\n0.229517 0.238891 0.116169 O\n",
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"elements": [
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],
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"density": 4.217659954255139,
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"volume": 284.65362093269084,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:35:26.326000Z",
"spacegroup": 1
},
{
"id": "mp-1174251",
"created_at": "2022-09-04T14:47:06.794088Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.824046 0.000000 0.525105\n-0.486185 8.095104 2.614729\n0.018573 -0.216266 7.756608\nLi Mn Co O\n6 3 1 10\ndirect\n0.599547 0.299026 0.800905 Li\n0.792926 0.890162 0.414148 Li\n0.003239 0.527231 0.993522 Li\n0.198084 0.079043 0.603832 Li\n0.406655 0.706695 0.186690 Li\n0.600887 0.799767 0.798225 Li\n0.002849 0.984518 0.994302 Mn\n0.197538 0.611486 0.604923 Mn\n0.398569 0.197522 0.202862 Mn\n0.800100 0.408450 0.399800 Co\n0.592090 0.049166 0.815820 O\n0.787572 0.647074 0.424855 O\n0.991102 0.228668 0.017795 O\n0.200063 0.827290 0.599874 O\n0.389612 0.451876 0.220776 O\n0.608191 0.548347 0.783618 O\n0.806617 0.152887 0.386765 O\n0.001124 0.769434 0.997752 O\n0.210396 0.372882 0.579207 O\n0.412837 0.948475 0.174327 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9484948759800718,
"density_atomic": 0.11179642770041148,
"volume": 178.89659277481894,
"volume_molar": 5.386702315871793,
"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -136.090127,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.720000Z",
"spacegroup": 8
},
{
"id": "mp-755294",
"created_at": "2022-09-04T14:39:22.435134Z",
"structure_string": "Li4 Fe3 Te1 O12\n1.0\n8.340786 0.000000 0.000000\n0.000000 4.949030 0.000000\n0.000000 0.090182 5.034086\nLi Fe Te O\n4 3 1 12\ndirect\n0.699578 0.000000 0.000000 Li\n0.801916 0.500000 0.000000 Li\n0.326887 0.000000 0.500000 Li\n0.209551 0.500000 0.500000 Li\n0.419163 0.500000 0.000000 Fe\n0.902328 0.000000 0.500000 Fe\n0.601837 0.500000 0.500000 Fe\n0.104365 0.000000 0.000000 Te\n0.259208 0.243628 0.159723 O\n0.589651 0.305153 0.181687 O\n0.924720 0.199293 0.175243 O\n0.428929 0.692593 0.314228 O\n0.085926 0.792114 0.323814 O\n0.749293 0.751286 0.351432 O\n0.749293 0.248714 0.648568 O\n0.085926 0.207886 0.676186 O\n0.428929 0.307407 0.685772 O\n0.924720 0.800707 0.824757 O\n0.589651 0.694847 0.818313 O\n0.259208 0.756372 0.840277 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Te",
"density": 4.114502943076802,
"density_atomic": 0.09624591375976685,
"volume": 207.80102986938954,
"volume_molar": 6.257035259732142,
"formula_full": "Li4 Fe3 Te1 O12",
"formula_reduced": "Li4Fe3TeO12",
"formula_anonymous": "AB3C4D12",
"energy": -127.15027383999998,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:31.771000Z",
"spacegroup": 3
},
{
"id": "mp-1078012",
"created_at": "2022-09-04T14:47:30.288383Z",
"structure_string": "Cr3 Te4\n1.0\n2.007157 7.022288 0.000000\n-2.007157 7.022288 0.000000\n0.000000 3.303198 6.153016\nCr Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.260703 0.260703 0.720193 Cr\n0.739297 0.739297 0.279807 Cr\n0.366119 0.366119 0.975283 Te\n0.633881 0.633881 0.024717 Te\n0.120574 0.120574 0.549545 Te\n0.879426 0.879426 0.450455 Te\n",
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"elements": [
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],
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"density": 6.379673303813488,
"density_atomic": 0.0403571062939718,
"volume": 173.45148457895257,
"volume_molar": 14.922132216648881,
"formula_full": "Cr3 Te4",
"formula_reduced": "Cr3Te4",
"formula_anonymous": "A3B4",
"energy": -44.52183023,
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"updated_at": "2021-11-28T01:38:15.612000Z",
"spacegroup": 12
},
{
"id": "mp-1174051",
"created_at": "2022-09-04T14:45:21.104918Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.985012 0.000000 0.000000\n0.000000 5.001064 0.000000\n0.000000 2.198258 9.453816\nLi Co O\n5 3 8\ndirect\n0.500000 0.753997 0.748444 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.246003 0.251556 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.244137 0.760678 Co\n0.000000 0.755863 0.239322 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.369420 0.865762 O\n0.000000 0.590973 0.629048 O\n0.500000 0.855054 0.377070 O\n0.000000 0.087621 0.138896 O\n0.500000 0.144946 0.622930 O\n0.000000 0.409027 0.370952 O\n0.500000 0.630580 0.134238 O\n0.000000 0.912379 0.861104 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 3.99459691209751,
"density_atomic": 0.11337161768123441,
"volume": 141.12879684743498,
"volume_molar": 5.31185924940436,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.25064707,
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"updated_at": "2021-11-28T01:37:03.671000Z",
"spacegroup": 10
},
{
"id": "mp-1045354",
"created_at": "2022-09-04T14:41:28.419952Z",
"structure_string": "Y2 V4 S8\n1.0\n-3.678136 3.678136 5.520236\n3.678136 -3.678136 5.520236\n3.678136 3.678136 -5.520236\nY V S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.672037 0.898412 0.773625 S\n0.101588 0.875214 0.773625 S\n0.101588 0.327963 0.226375 S\n0.077963 0.351588 0.726375 S\n0.625214 0.351588 0.273625 S\n0.648412 0.374786 0.726375 S\n0.124786 0.898412 0.226375 S\n0.648412 0.922037 0.273625 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "S-V-Y",
"density": 3.5470153970028426,
"density_atomic": 0.046865670270286576,
"volume": 298.7261233917778,
"volume_molar": 12.849791169674388,
"formula_full": "Y2 V4 S8",
"formula_reduced": "Y(VS2)2",
"formula_anonymous": "AB2C4",
"energy": -102.11573966,
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"updated_at": "2021-11-28T01:35:20.311000Z",
"spacegroup": 141
},
{
"id": "mp-1195584",
"created_at": "2022-09-04T14:41:26.515939Z",
"structure_string": "Mn2 H16 C8 N4 O12\n1.0\n6.240906 4.355620 -3.458918\n6.240906 -4.355620 -3.458918\n0.261442 0.000000 -8.687507\nMn H C N O\n2 16 8 4 12\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.321921 0.678079 0.250000 H\n0.678079 0.321921 0.750000 H\n0.825077 0.704155 0.176726 H\n0.295845 0.174923 0.323274 H\n0.174923 0.295845 0.823274 H\n0.704155 0.825077 0.676726 H\n0.384296 0.858616 0.486509 H\n0.141384 0.615704 0.013491 H\n0.615704 0.141384 0.513491 H\n0.858616 0.384296 0.986509 H\n0.159024 0.993351 0.602021 H\n0.006649 0.840976 0.897979 H\n0.840976 0.006649 0.397979 H\n0.993351 0.159024 0.102021 H\n0.398031 0.601969 0.750000 H\n0.601969 0.398031 0.250000 H\n0.194351 0.805649 0.250000 C\n0.805649 0.194351 0.750000 C\n0.703743 0.732056 0.295555 C\n0.267944 0.296257 0.204445 C\n0.296257 0.267944 0.704445 C\n0.732056 0.703743 0.795555 C\n0.272156 0.727844 0.750000 C\n0.727844 0.272156 0.250000 C\n0.271710 0.869093 0.602009 N\n0.130907 0.728290 0.897991 N\n0.728290 0.130907 0.397991 N\n0.869093 0.271710 0.102009 N\n0.727384 0.643177 0.449196 O\n0.356823 0.272616 0.050804 O\n0.272616 0.356823 0.550804 O\n0.643177 0.727384 0.949196 O\n0.149180 0.451674 0.231941 O\n0.548326 0.850820 0.268059 O\n0.850820 0.548326 0.768059 O\n0.451674 0.149180 0.731941 O\n0.037346 0.784470 0.354852 O\n0.215530 0.962654 0.145148 O\n0.962654 0.215530 0.645148 O\n0.784470 0.037346 0.854852 O\n",
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"formula_full": "Mn2 H16 C8 N4 O12",
"formula_reduced": "MnH8C4(NO3)2",
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"spacegroup": 15
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{
"id": "mp-18924",
"created_at": "2022-09-04T14:43:22.793355Z",
"structure_string": "Sr3 Fe2 O6\n1.0\n3.888386 0.000000 -0.740964\n-0.141196 3.885822 -0.740964\n-0.019849 -0.020583 10.468939\nSr Fe O\n3 2 6\ndirect\n0.680384 0.680385 0.360769 Sr\n0.319614 0.319615 0.639232 Sr\n0.499999 0.500000 0.000000 Sr\n0.897317 0.897315 0.794633 Fe\n0.102684 0.102683 0.205367 Fe\n0.802921 0.802921 0.605841 O\n0.197080 0.197079 0.394158 O\n0.915529 0.415529 0.831057 O\n0.415528 0.915530 0.831057 O\n0.084472 0.584471 0.168942 O\n0.584471 0.084471 0.168942 O\n",
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"formula_full": "Sr3 Fe2 O6",
"formula_reduced": "Sr3(FeO3)2",
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"energy": -79.36758455,
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"updated_at": "2021-11-28T01:36:21.193000Z",
"spacegroup": 139
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{
"id": "mp-18899",
"created_at": "2022-09-04T14:43:55.035107Z",
"structure_string": "Nd4 Mn2 Ni2 O12\n1.0\n5.598068 0.000000 0.000000\n0.000000 5.444207 0.000000\n0.000000 5.449197 7.750184\nNd Mn Ni O\n4 2 2 12\ndirect\n0.446199 0.261951 0.250603 Nd\n0.946199 0.738049 0.249397 Nd\n0.553801 0.738049 0.749397 Nd\n0.053801 0.261951 0.750603 Nd\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.199841 0.740606 0.044169 O\n0.699841 0.259394 0.455831 O\n0.800159 0.259394 0.955831 O\n0.300159 0.740606 0.544169 O\n0.216003 0.348258 0.453490 O\n0.716003 0.651742 0.046510 O\n0.783997 0.651742 0.546510 O\n0.283997 0.348258 0.953490 O\n0.478237 0.172580 0.742270 O\n0.978237 0.827420 0.757730 O\n0.521763 0.827420 0.257730 O\n0.021763 0.172580 0.242270 O\n",
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"volume": 236.20267546413152,
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"formula_full": "Nd4 Mn2 Ni2 O12",
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{
"id": "mp-772868",
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"structure_string": "Li2 Mg1 Cr3 S6 O24\n1.0\n4.157976 2.498955 7.620660\n-4.183401 2.533576 7.622862\n0.017690 -4.840927 7.559542\nLi Mg Cr S O\n2 1 3 6 24\ndirect\n0.181737 0.426612 0.762248 Li\n0.764347 0.179554 0.427945 Li\n0.355005 0.354491 0.347616 Mg\n0.163117 0.143634 0.155809 Cr\n0.642629 0.644297 0.645698 Cr\n0.847188 0.847993 0.855175 Cr\n0.031974 0.743425 0.471644 S\n0.545677 0.952104 0.256180 S\n0.252512 0.552224 0.947087 S\n0.753067 0.466553 0.035988 S\n0.463838 0.036577 0.750146 S\n0.952951 0.246700 0.550440 S\n0.992817 0.948325 0.354213 O\n0.022498 0.705377 0.665336 O\n0.358532 0.964708 0.290197 O\n0.046419 0.689638 0.976253 O\n0.492225 0.896697 0.692795 O\n0.226527 0.615111 0.387829 O\n0.675602 0.975021 0.051135 O\n0.379529 0.643485 0.757607 O\n0.296662 0.507637 0.103972 O\n0.108176 0.287096 0.511652 O\n0.638403 0.757451 0.381343 O\n0.279098 0.377804 0.939731 O\n0.719095 0.654338 0.023969 O\n0.377546 0.235287 0.624505 O\n0.886489 0.691880 0.503039 O\n0.693876 0.494614 0.896142 O\n0.636170 0.373652 0.232818 O\n0.341425 0.007795 0.952662 O\n0.758353 0.381199 0.635708 O\n0.520454 0.102673 0.296746 O\n0.963033 0.337482 0.998907 O\n0.658768 0.022200 0.709962 O\n0.955732 0.270141 0.368540 O\n0.973031 0.046224 0.685265 O\n",
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{
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{
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"structure_string": "Cr3 Ni1 Te2 P6 O24\n1.0\n8.823879 -0.042278 -0.029455\n4.641264 7.504751 -0.029455\n4.641264 2.572220 7.050237\nCr Ni Te P O\n3 1 2 6 24\ndirect\n0.143733 0.143733 0.143733 Cr\n0.353692 0.353692 0.353692 Cr\n0.647267 0.647267 0.647267 Cr\n0.846857 0.846857 0.846857 Ni\n0.987471 0.987471 0.987471 Te\n0.495931 0.495931 0.495931 Te\n0.040912 0.751512 0.458521 P\n0.458521 0.040912 0.751512 P\n0.751512 0.458521 0.040912 P\n0.254350 0.537326 0.963700 P\n0.537326 0.963700 0.254350 P\n0.963700 0.254350 0.537326 P\n0.120821 0.298665 0.511807 O\n0.298665 0.511807 0.120821 O\n0.065863 0.914228 0.260339 O\n0.511807 0.120821 0.298665 O\n0.236527 0.579275 0.432028 O\n0.022366 0.797895 0.610190 O\n0.260339 0.065863 0.914228 O\n0.432028 0.236527 0.579275 O\n0.579275 0.432028 0.236527 O\n0.193631 0.389253 0.993750 O\n0.084267 0.741329 0.939187 O\n0.389253 0.993750 0.193631 O\n0.610190 0.022366 0.797895 O\n0.914228 0.260339 0.065863 O\n0.797895 0.610190 0.022366 O\n0.418263 0.565317 0.769703 O\n0.565317 0.769703 0.418263 O\n0.741329 0.939187 0.084267 O\n0.993750 0.193631 0.389253 O\n0.769703 0.418263 0.565317 O\n0.489345 0.884385 0.700288 O\n0.939187 0.084267 0.741329 O\n0.700288 0.489345 0.884385 O\n0.884385 0.700288 0.489345 O\n",
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}