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{
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"results": [
{
"id": "mp-1235342",
"created_at": "2022-09-04T14:39:39.191317Z",
"structure_string": "Li1 Fe1 Pb1 O3\n1.0\n4.205546 -0.191639 0.193578\n-0.191648 4.205485 -0.193551\n0.194095 -0.194051 4.210035\nLi Fe Pb O\n1 1 1 3\ndirect\n0.232509 0.767497 0.235533 Li\n0.531109 0.468880 0.534306 Fe\n0.906012 0.093970 0.907949 Pb\n0.527193 0.472815 0.028652 O\n0.527142 0.973971 0.530109 O\n0.026033 0.472865 0.530116 O\n",
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"elements": [
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"Fe",
"Pb",
"O"
],
"chemical_system": "Fe-Li-O-Pb",
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"volume": 74.00400693467536,
"volume_molar": 7.427709109410519,
"formula_full": "Li1 Fe1 Pb1 O3",
"formula_reduced": "LiFePbO3",
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"updated_at": "2021-11-28T01:34:43.035000Z",
"spacegroup": 160
},
{
"id": "mp-1213529",
"created_at": "2022-09-04T14:39:39.198782Z",
"structure_string": "Ni3 Sn1 H12 O6 F6\n1.0\n-5.497869 -8.651055 0.182596\n-2.667201 7.233098 -0.000922\n0.098892 0.209847 -11.425027\nNi Sn H O F\n3 1 12 6 6\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Sn\n0.733982 0.176399 0.912675 H\n0.266018 0.823601 0.087325 H\n0.877886 0.162792 0.579033 H\n0.122114 0.837208 0.420967 H\n0.573745 0.675415 0.721505 H\n0.426255 0.324585 0.278495 H\n0.906781 0.051840 0.691212 H\n0.093219 0.948160 0.308788 H\n0.666794 0.799293 0.835158 H\n0.333206 0.200707 0.164842 H\n0.872614 0.208447 0.841285 H\n0.127386 0.791553 0.158715 H\n0.885045 0.045777 0.598902 O\n0.114955 0.954223 0.401098 O\n0.557103 0.714809 0.797120 O\n0.442897 0.285191 0.202880 O\n0.831213 0.290074 0.870720 O\n0.168787 0.709926 0.129280 O\n0.953478 0.247716 0.070187 F\n0.046522 0.752284 0.929813 F\n0.926889 0.067805 0.807464 F\n0.073111 0.932195 0.192536 F\n0.729481 0.727403 0.001164 F\n0.270519 0.272597 0.998836 F\n",
"nsites": 28,
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"elements": [
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"Sn",
"H",
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"F"
],
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"density_atomic": 0.03901221477802585,
"volume": 717.7239272191072,
"volume_molar": 15.436551844762352,
"formula_full": "Ni3 Sn1 H12 O6 F6",
"formula_reduced": "Ni3SnH12(OF)6",
"formula_anonymous": "AB3C6D6E12",
"energy": -140.18931375,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.365000Z",
"spacegroup": 2
},
{
"id": "mp-1216768",
"created_at": "2022-09-04T14:39:39.200072Z",
"structure_string": "Tl2 Fe1 Cu3 Te4\n1.0\n3.984214 0.000000 0.000000\n0.000000 3.984214 0.000000\n0.000000 0.000000 15.866469\nTl Fe Cu Te\n2 1 3 4\ndirect\n0.000000 0.000000 0.997239 Tl\n0.500000 0.500000 0.502761 Tl\n0.000000 0.500000 0.250000 Fe\n0.500000 0.000000 0.750000 Cu\n0.500000 0.000000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.500000 0.500000 0.143145 Te\n0.000000 0.000000 0.642022 Te\n0.000000 0.000000 0.356855 Te\n0.500000 0.500000 0.857978 Te\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tl",
"Fe",
"Cu",
"Te"
],
"chemical_system": "Cu-Fe-Te-Tl",
"density": 7.685135241493698,
"density_atomic": 0.03970401242354937,
"volume": 251.86371325203314,
"volume_molar": 15.167587335400208,
"formula_full": "Tl2 Fe1 Cu3 Te4",
"formula_reduced": "Tl2FeCu3Te4",
"formula_anonymous": "AB2C3D4",
"energy": -40.88839251,
"energy_per_atom": -4.0888392510000005,
"energy_above_hull": null,
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"energy_uncorrected": -39.20039251,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:38.912000Z",
"spacegroup": 115
},
{
"id": "mp-1228747",
"created_at": "2022-09-04T14:39:44.581052Z",
"structure_string": "Ba12 La4 Co8 O30\n1.0\n10.310900 6.014732 0.000000\n-10.310900 6.014732 0.000000\n0.000000 0.155598 7.133073\nBa La Co O\n12 4 8 30\ndirect\n0.000332 0.001278 0.503291 Ba\n0.001278 0.000332 0.003291 Ba\n0.334230 0.665365 0.025734 Ba\n0.665365 0.334230 0.525734 Ba\n0.521683 0.046821 0.173123 Ba\n0.046821 0.521683 0.673123 Ba\n0.819698 0.646471 0.837503 Ba\n0.353552 0.176623 0.839374 Ba\n0.819355 0.176503 0.835866 Ba\n0.176623 0.353552 0.339374 Ba\n0.646471 0.819698 0.337503 Ba\n0.176503 0.819355 0.335866 Ba\n0.951701 0.475453 0.179060 La\n0.523486 0.478014 0.169467 La\n0.475453 0.951701 0.679060 La\n0.478014 0.523486 0.669467 La\n0.662743 0.330147 0.988015 Co\n0.330147 0.662743 0.488015 Co\n0.169226 0.816225 0.838109 Co\n0.175085 0.354093 0.844737 Co\n0.649205 0.823076 0.837551 Co\n0.816225 0.169226 0.338109 Co\n0.823076 0.649205 0.337551 Co\n0.354093 0.175085 0.344737 Co\n0.415640 0.586443 0.338455 O\n0.410241 0.817841 0.347909 O\n0.164727 0.581913 0.321549 O\n0.586443 0.415640 0.838455 O\n0.581913 0.164727 0.821549 O\n0.817841 0.410241 0.847909 O\n0.928367 0.325277 0.457496 O\n0.664926 0.603851 0.470059 O\n0.392084 0.071519 0.487235 O\n0.928361 0.605473 0.461497 O\n0.676096 0.067104 0.486297 O\n0.400719 0.333714 0.472029 O\n0.067104 0.676096 0.986297 O\n0.333714 0.400719 0.972029 O\n0.605473 0.928361 0.961497 O\n0.071519 0.392084 0.987235 O\n0.325277 0.928367 0.957496 O\n0.603851 0.664926 0.970059 O\n0.103056 0.198138 0.738730 O\n0.812359 0.898299 0.743003 O\n0.097881 0.904178 0.735654 O\n0.898299 0.812359 0.243003 O\n0.198138 0.103056 0.238730 O\n0.904178 0.097881 0.235654 O\n0.758280 0.259105 0.161019 O\n0.751146 0.508792 0.166522 O\n0.501995 0.262110 0.160316 O\n0.259105 0.758280 0.661019 O\n0.262110 0.501995 0.660316 O\n0.508792 0.751146 0.666522 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"La",
"Co",
"O"
],
"chemical_system": "Ba-Co-La-O",
"density": 5.921449607845286,
"density_atomic": 0.06103433815433785,
"volume": 884.7478588765871,
"volume_molar": 9.866807672710044,
"formula_full": "Ba12 La4 Co8 O30",
"formula_reduced": "Ba6La2Co4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -385.48280876,
"energy_per_atom": -7.138570532592593,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:28.729000Z",
"spacegroup": 9
},
{
"id": "mp-672675",
"created_at": "2022-09-04T14:39:39.206220Z",
"structure_string": "S4 N4 Cl4 O16\n1.0\n8.529726 0.000000 0.000000\n0.000000 9.022745 0.000000\n0.000000 3.384099 10.473065\nS N Cl O\n4 4 4 16\ndirect\n0.086210 0.047669 0.804274 S\n0.586210 0.452331 0.195726 S\n0.913790 0.952331 0.195726 S\n0.413790 0.547669 0.804274 S\n0.651039 0.131224 0.552768 N\n0.848961 0.631224 0.552768 N\n0.348961 0.868776 0.447232 N\n0.151039 0.368776 0.447232 N\n0.739367 0.295850 0.521507 Cl\n0.760633 0.795850 0.521507 Cl\n0.239367 0.204150 0.478493 Cl\n0.260633 0.704150 0.478493 Cl\n0.114595 0.247948 0.166163 O\n0.885405 0.752052 0.833837 O\n0.026329 0.354601 0.108118 O\n0.614595 0.252052 0.833837 O\n0.473671 0.854601 0.108118 O\n0.503757 0.689723 0.784320 O\n0.173005 0.984497 0.922110 O\n0.326995 0.484497 0.922110 O\n0.526329 0.145399 0.891882 O\n0.385405 0.747948 0.166163 O\n0.496243 0.310277 0.215680 O\n0.003757 0.810277 0.215680 O\n0.673005 0.515503 0.077890 O\n0.973671 0.645399 0.891882 O\n0.996243 0.189723 0.784320 O\n0.826995 0.015503 0.077890 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-S",
"density": 1.1991984980978223,
"density_atomic": 0.03473845252621042,
"volume": 806.0232383372228,
"volume_molar": 17.335662132492086,
"formula_full": "S4 N4 Cl4 O16",
"formula_reduced": "SNClO4",
"formula_anonymous": "ABCD4",
"energy": -141.51676767,
"energy_per_atom": -5.054170273928571,
"energy_above_hull": null,
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"band_gap": 1.2849,
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"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 14
},
{
"id": "mp-1080238",
"created_at": "2022-09-04T14:39:44.582870Z",
"structure_string": "Mn16 H16 O32\n1.0\n6.235466 0.000000 0.000000\n0.029038 10.622695 0.000000\n0.073080 0.029970 10.700918\nMn H O\n16 16 32\ndirect\n0.501915 0.357288 0.857450 Mn\n0.998112 0.355358 0.856940 Mn\n0.505358 0.853931 0.642324 Mn\n0.008506 0.853997 0.642972 Mn\n0.994798 0.143909 0.363316 Mn\n0.498693 0.140851 0.357015 Mn\n0.001675 0.640783 0.141943 Mn\n0.496471 0.640355 0.142326 Mn\n0.745386 0.847527 0.343251 Mn\n0.250830 0.848307 0.342564 Mn\n0.751004 0.340553 0.148631 Mn\n0.250827 0.334554 0.149869 Mn\n0.754979 0.661001 0.849147 Mn\n0.253479 0.653184 0.847902 Mn\n0.753964 0.151107 0.661523 Mn\n0.254769 0.151142 0.656690 Mn\n0.715030 0.343717 0.398252 H\n0.270042 0.346729 0.398698 H\n0.520269 0.837411 0.928344 H\n0.000107 0.857178 0.905544 H\n0.009254 0.160829 0.071759 H\n0.466733 0.155395 0.060680 H\n0.468676 0.930990 0.162732 H\n0.996244 0.939171 0.177979 H\n0.973222 0.088337 0.862734 H\n0.518643 0.066056 0.835622 H\n0.257642 0.665283 0.580014 H\n0.772393 0.647040 0.597481 H\n0.235683 0.419002 0.669515 H\n0.757469 0.403414 0.652751 H\n0.219931 0.598250 0.349502 H\n0.759530 0.591180 0.341112 H\n0.757249 0.666306 0.028075 O\n0.243710 0.658291 0.027724 O\n0.735325 0.028299 0.340540 O\n0.255018 0.027257 0.347256 O\n0.753555 0.970735 0.656711 O\n0.253450 0.967721 0.656739 O\n0.757085 0.340387 0.970102 O\n0.243878 0.336170 0.972191 O\n0.992087 0.175002 0.552774 O\n0.527670 0.176577 0.547318 O\n0.986673 0.546857 0.828903 O\n0.521852 0.547083 0.833078 O\n0.487775 0.446549 0.165172 O\n0.025331 0.450003 0.180090 O\n0.494876 0.822847 0.449178 O\n0.021060 0.826476 0.460570 O\n0.471264 0.847929 0.201344 O\n0.997730 0.856094 0.216430 O\n0.004513 0.203017 0.152173 O\n0.475242 0.194639 0.142522 O\n0.987626 0.154832 0.801183 O\n0.512971 0.147956 0.794655 O\n0.518383 0.795377 0.847852 O\n0.000820 0.798549 0.836367 O\n0.753219 0.338012 0.716044 O\n0.244658 0.345367 0.723259 O\n0.759403 0.714410 0.658166 O\n0.261383 0.711213 0.658661 O\n0.754258 0.658312 0.279467 O\n0.242459 0.663276 0.286897 O\n0.736150 0.282615 0.332050 O\n0.261790 0.277791 0.339737 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "H-Mn-O",
"density": 3.296510837641229,
"density_atomic": 0.09029325519643461,
"volume": 708.8015584416228,
"volume_molar": 6.669535556004404,
"formula_full": "Mn16 H16 O32",
"formula_reduced": "MnHO2",
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"energy": -464.05713906,
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"updated_at": "2021-11-28T01:34:41.395000Z",
"spacegroup": 1
},
{
"id": "mp-22369",
"created_at": "2022-09-04T14:39:39.181579Z",
"structure_string": "Fe2 Sb12 Pb8 S28\n1.0\n19.483874 0.000000 0.000000\n0.000000 4.043943 0.000000\n0.000000 0.621493 15.958818\nFe Sb Pb S\n2 12 8 28\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.440129 0.592502 0.317145 Sb\n0.446291 0.373484 0.896137 Sb\n0.946291 0.626516 0.603863 Sb\n0.940129 0.407498 0.182855 Sb\n0.059871 0.592502 0.817145 Sb\n0.053709 0.373484 0.396137 Sb\n0.559871 0.407498 0.682855 Sb\n0.553709 0.626516 0.103863 Sb\n0.660522 0.627787 0.872478 Sb\n0.160522 0.372213 0.627522 Sb\n0.339478 0.372213 0.127522 Sb\n0.839478 0.627787 0.372478 Sb\n0.863160 0.037492 0.817406 Pb\n0.363160 0.962508 0.682594 Pb\n0.136840 0.962508 0.182594 Pb\n0.636840 0.037492 0.317406 Pb\n0.757581 0.064735 0.574959 Pb\n0.257581 0.935265 0.925041 Pb\n0.242419 0.935265 0.425041 Pb\n0.742419 0.064735 0.074959 Pb\n0.798548 0.106802 0.279762 S\n0.507088 0.031727 0.215097 S\n0.007088 0.968273 0.284903 S\n0.492912 0.968273 0.784903 S\n0.992912 0.031727 0.715097 S\n0.895771 0.062769 0.499917 S\n0.395771 0.937231 0.000083 S\n0.104229 0.937231 0.500083 S\n0.604229 0.062769 0.999917 S\n0.729987 0.584046 0.449963 S\n0.600636 0.984471 0.582214 S\n0.100636 0.015529 0.917786 S\n0.399364 0.015529 0.417786 S\n0.899364 0.984471 0.082214 S\n0.955973 0.525560 0.907051 S\n0.455973 0.474440 0.592949 S\n0.044027 0.474440 0.092949 S\n0.544027 0.525560 0.407051 S\n0.838154 0.557573 0.684264 S\n0.338154 0.442427 0.815736 S\n0.161846 0.442427 0.315736 S\n0.661846 0.557573 0.184264 S\n0.701452 0.106802 0.779762 S\n0.201452 0.893198 0.720238 S\n0.298548 0.893198 0.220238 S\n0.270013 0.415954 0.550037 S\n0.770013 0.584046 0.949963 S\n0.229987 0.415954 0.050037 S\n",
"nsites": 50,
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],
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"volume": 1257.4220152070202,
"volume_molar": 15.144744740599073,
"formula_full": "Fe2 Sb12 Pb8 S28",
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{
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