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"results": [
{
"id": "mp-6252",
"created_at": "2022-09-04T14:47:04.827452Z",
"structure_string": "Sr2 Cu1 Te1 O6\n1.0\n-2.733565 2.733565 4.371494\n2.733565 -2.733565 4.371494\n2.733565 2.733565 -4.371494\nSr Cu Te O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Te\n0.309158 0.194333 0.503491 O\n0.805667 0.309158 0.114825 O\n0.194333 0.690842 0.885175 O\n0.690842 0.805667 0.496509 O\n0.722809 0.722809 0.000000 O\n0.277191 0.277191 0.000000 O\n",
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],
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"formula_full": "Sr2 Cu1 Te1 O6",
"formula_reduced": "Sr2CuTeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 87
},
{
"id": "mp-706227",
"created_at": "2022-09-04T14:47:08.931355Z",
"structure_string": "B6 H30 C24 N24 O12\n1.0\n7.661875 0.000000 0.000000\n0.000000 12.458271 0.000000\n0.000000 0.000000 12.610961\nB H C N O\n6 30 24 24 12\ndirect\n0.000000 0.517225 0.000000 B\n0.000000 0.553141 0.500000 B\n0.000000 0.785639 0.500000 B\n0.500000 0.285639 0.000000 B\n0.500000 0.017225 0.500000 B\n0.500000 0.053141 0.000000 B\n0.000000 0.258712 0.000000 H\n0.000000 0.380465 0.500000 H\n0.126512 0.623755 0.804143 H\n0.257488 0.440348 0.845447 H\n0.952153 0.382555 0.116446 H\n0.197406 0.639642 0.031830 H\n0.226464 0.181926 0.609706 H\n0.363580 0.410873 0.056915 H\n0.136420 0.910873 0.556915 H\n0.273536 0.681926 0.109706 H\n0.302594 0.139642 0.531830 H\n0.547847 0.882555 0.616446 H\n0.242512 0.940348 0.345447 H\n0.373488 0.123755 0.304143 H\n0.500000 0.758712 0.500000 H\n0.500000 0.334918 0.500000 H\n0.500000 0.880465 0.000000 H\n0.626512 0.123755 0.695857 H\n0.757488 0.940348 0.654553 H\n0.452153 0.882555 0.383554 H\n0.697406 0.139642 0.468170 H\n0.726464 0.681926 0.890294 H\n0.863580 0.910873 0.443085 H\n0.636420 0.410873 0.943085 H\n0.773536 0.181926 0.390294 H\n0.802594 0.639642 0.968170 H\n0.047847 0.382555 0.883554 H\n0.742512 0.440348 0.154553 H\n0.873488 0.623755 0.195857 H\n0.000000 0.834918 0.000000 H\n0.975009 0.617972 0.604852 C\n0.053574 0.014137 0.271933 C\n0.952396 0.404315 0.944733 C\n0.139306 0.602725 0.956269 C\n0.174793 0.828485 0.529800 C\n0.143581 0.454784 0.489766 C\n0.356419 0.954784 0.989766 C\n0.325207 0.328485 0.029800 C\n0.360694 0.102725 0.456269 C\n0.547604 0.904315 0.444733 C\n0.446426 0.514137 0.771933 C\n0.524991 0.117972 0.104852 C\n0.475009 0.117972 0.895148 C\n0.553574 0.514137 0.228067 C\n0.452396 0.904315 0.555267 C\n0.639306 0.102725 0.543731 C\n0.674793 0.328485 0.970200 C\n0.643581 0.954784 0.010234 C\n0.856419 0.454784 0.510234 C\n0.825207 0.828485 0.470200 C\n0.860694 0.602725 0.043731 C\n0.047604 0.404315 0.055267 C\n0.946426 0.014137 0.728067 C\n0.024991 0.617972 0.395148 C\n0.182577 0.652030 0.873060 N\n0.098521 0.309128 0.692627 N\n0.131733 0.917623 0.305051 N\n0.353581 0.729080 0.162978 N\n0.073389 0.647927 0.312395 N\n0.343297 0.811781 0.536405 N\n0.156703 0.311781 0.036405 N\n0.426611 0.147927 0.812395 N\n0.146419 0.229080 0.662978 N\n0.368267 0.417623 0.805051 N\n0.401479 0.809128 0.192627 N\n0.317423 0.152030 0.373060 N\n0.682577 0.152030 0.626940 N\n0.598521 0.809128 0.807373 N\n0.631733 0.417623 0.194949 N\n0.853581 0.229080 0.337022 N\n0.573389 0.147927 0.187605 N\n0.843297 0.311781 0.963595 N\n0.656703 0.811781 0.463595 N\n0.926611 0.647927 0.687605 N\n0.646419 0.729080 0.837022 N\n0.868267 0.917623 0.694949 N\n0.901479 0.309128 0.307373 N\n0.817423 0.652030 0.126940 N\n0.772888 0.928135 0.052320 O\n0.930506 0.051407 0.330101 O\n0.888401 0.052820 0.813205 O\n0.611599 0.552820 0.313205 O\n0.569494 0.551407 0.830101 O\n0.727112 0.428135 0.552320 O\n0.272888 0.428135 0.447680 O\n0.430506 0.551407 0.169899 O\n0.388401 0.552820 0.686795 O\n0.111599 0.052820 0.186795 O\n0.069494 0.051407 0.669899 O\n0.227112 0.928135 0.947680 O\n",
"nsites": 96,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-N-O",
"density": 1.257394939178108,
"density_atomic": 0.07974991233896461,
"volume": 1203.7630786597847,
"volume_molar": 7.55128198060435,
"formula_full": "B6 H30 C24 N24 O12",
"formula_reduced": "BH5C4(N2O)2",
"formula_anonymous": "AB2C4D4E5",
"energy": -612.8413174,
"energy_per_atom": -6.383763722916666,
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"energy_uncorrected": -595.9333174,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:55.963000Z",
"spacegroup": 34
},
{
"id": "mp-726974",
"created_at": "2022-09-04T14:47:04.830099Z",
"structure_string": "Rb8 Zn4 N16\n1.0\n6.666672 0.000000 0.000000\n0.000000 8.409330 0.000000\n0.000000 4.612400 12.445165\nRb Zn N\n8 4 16\ndirect\n0.201256 0.462850 0.349911 Rb\n0.701256 0.537150 0.150089 Rb\n0.798744 0.537150 0.650089 Rb\n0.298744 0.462850 0.849911 Rb\n0.238541 0.920205 0.408727 Rb\n0.738541 0.079795 0.091273 Rb\n0.761459 0.079795 0.591273 Rb\n0.261459 0.920205 0.908727 Rb\n0.223863 0.292420 0.136168 Zn\n0.723863 0.707580 0.363832 Zn\n0.776137 0.707580 0.863832 Zn\n0.276137 0.292420 0.636168 Zn\n0.981058 0.250987 0.220385 N\n0.481058 0.749013 0.279615 N\n0.018942 0.749013 0.779615 N\n0.518942 0.250987 0.720385 N\n0.433427 0.238092 0.244653 N\n0.933427 0.761908 0.255347 N\n0.566573 0.761908 0.755347 N\n0.066573 0.238092 0.744653 N\n0.247878 0.534843 0.054573 N\n0.747878 0.465157 0.445427 N\n0.752122 0.465157 0.945427 N\n0.252122 0.534843 0.554573 N\n0.250891 0.160443 0.045105 N\n0.750891 0.839557 0.454895 N\n0.749109 0.839557 0.954895 N\n0.249109 0.160443 0.545105 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"N"
],
"chemical_system": "N-Rb-Zn",
"density": 2.783382121879101,
"density_atomic": 0.040131638227375144,
"volume": 697.7038874256634,
"volume_molar": 15.005967924559068,
"formula_full": "Rb8 Zn4 N16",
"formula_reduced": "Rb2ZnN4",
"formula_anonymous": "AB2C4",
"energy": -107.74106153,
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"updated_at": "2021-11-28T01:37:45.905000Z",
"spacegroup": 14
},
{
"id": "mp-1210730",
"created_at": "2022-09-04T14:47:07.661563Z",
"structure_string": "Na2 Mg1 As2\n1.0\n8.494939 0.000000 0.000000\n0.000000 8.494939 0.000000\n0.000000 0.000000 14.136120\nNa Mg As\n2 1 2\ndirect\n0.500000 0.500000 0.625174 Na\n0.500000 0.500000 0.374826 Na\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.177201 As\n0.500000 0.500000 0.822799 As\n",
"nsites": 5,
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"elements": [
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"Mg",
"As"
],
"chemical_system": "As-Mg-Na",
"density": 0.3583217058109017,
"density_atomic": 0.004901389903467584,
"volume": 1020.1188027221938,
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"formula_full": "Na2 Mg1 As2",
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"energy": -9.20714337,
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"updated_at": "2021-11-28T01:37:53.435000Z",
"spacegroup": 123
},
{
"id": "mp-1648716",
"created_at": "2022-09-04T14:47:07.666877Z",
"structure_string": "Li12 Mn10 Sb2 O24\n1.0\n2.787512 4.764869 0.419119\n4.870537 -0.667717 -10.295508\n-7.842421 4.588610 -0.001699\nLi Mn Sb O\n12 10 2 24\ndirect\n0.399498 0.716053 0.855651 Li\n0.898752 0.716247 0.360216 Li\n0.101409 0.283727 0.644399 Li\n0.600716 0.283917 0.139372 Li\n0.603910 0.285099 0.813472 Li\n0.105676 0.286838 0.311007 Li\n0.895636 0.713719 0.023645 Li\n0.394986 0.714423 0.528956 Li\n0.606119 0.286684 0.475288 Li\n0.103382 0.285153 0.971822 Li\n0.895423 0.714280 0.685471 Li\n0.395091 0.713864 0.189557 Li\n0.750099 0.499888 0.750025 Mn\n0.749692 0.499661 0.415349 Mn\n0.250325 0.500314 0.918442 Mn\n0.499869 0.000270 0.167929 Mn\n0.999910 0.999740 0.666710 Mn\n0.249903 0.500088 0.249730 Mn\n0.750084 0.500508 0.081711 Mn\n0.250024 0.499500 0.583975 Mn\n0.999795 0.000384 0.332737 Mn\n0.500104 0.999839 0.833567 Mn\n0.499844 0.999963 0.505190 Sb\n0.999997 0.999981 0.995134 Sb\n0.396842 0.391413 0.697445 O\n0.896239 0.391750 0.193791 O\n0.103686 0.608173 0.805315 O\n0.603100 0.608550 0.303005 O\n0.341114 0.900594 0.934772 O\n0.840704 0.900429 0.466236 O\n0.158631 0.099346 0.565769 O\n0.659269 0.099511 0.033993 O\n0.880455 0.896549 0.775649 O\n0.370486 0.892553 0.298029 O\n0.629396 0.107720 0.406165 O\n0.119298 0.102815 0.878406 O\n0.870255 0.892724 0.094714 O\n0.380752 0.896715 0.621696 O\n0.619484 0.103084 0.724633 O\n0.129501 0.107852 0.202032 O\n0.591192 0.616188 0.986962 O\n0.094382 0.615708 0.488130 O\n0.906802 0.383897 0.870902 O\n0.408582 0.384187 0.372051 O\n0.594055 0.615874 0.627896 O\n0.091135 0.616083 0.128527 O\n0.907841 0.384263 0.511511 O\n0.406522 0.383889 0.013021 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 3.9963138811154617,
"density_atomic": 0.0916684357923652,
"volume": 523.6262578836082,
"volume_molar": 6.569481313764892,
"formula_full": "Li12 Mn10 Sb2 O24",
"formula_reduced": "Li6Mn5SbO12",
"formula_anonymous": "AB5C6D12",
"energy": -343.12719609,
"energy_per_atom": -7.148483251875,
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"total_magnetization": 9.61e-05,
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"updated_at": "2021-11-28T01:37:59.151000Z",
"spacegroup": 15
},
{
"id": "mp-780206",
"created_at": "2022-09-04T14:47:04.817415Z",
"structure_string": "Li8 Fe8 P8 H16 O40\n1.0\n5.087471 0.000000 0.000000\n0.000000 10.305617 0.000000\n0.000000 0.000000 16.896288\nLi Fe P H O\n8 8 8 16 40\ndirect\n0.470668 0.175585 0.495932 Li\n0.529332 0.175585 0.995932 Li\n0.911725 0.395695 0.247294 Li\n0.088275 0.395695 0.747294 Li\n0.470668 0.675585 0.004068 Li\n0.529332 0.675585 0.504068 Li\n0.088275 0.895695 0.752706 Li\n0.911725 0.895695 0.252706 Li\n0.457358 0.147054 0.688950 Fe\n0.542642 0.147054 0.188950 Fe\n0.113856 0.421511 0.942201 Fe\n0.886144 0.421511 0.442201 Fe\n0.542642 0.647054 0.311050 Fe\n0.457358 0.647054 0.811050 Fe\n0.113856 0.921511 0.557799 Fe\n0.886144 0.921511 0.057799 Fe\n0.014784 0.227606 0.091829 P\n0.985216 0.227606 0.591829 P\n0.410641 0.345028 0.340983 P\n0.589359 0.345028 0.840983 P\n0.014784 0.727606 0.408171 P\n0.985216 0.727606 0.908171 P\n0.589359 0.845028 0.659017 P\n0.410641 0.845028 0.159017 P\n0.091591 0.003124 0.371611 H\n0.908409 0.003124 0.871611 H\n0.636086 0.052057 0.380610 H\n0.363914 0.052057 0.880610 H\n0.134439 0.110719 0.307962 H\n0.865561 0.110719 0.807962 H\n0.623949 0.448598 0.053419 H\n0.376051 0.448598 0.553419 H\n0.091591 0.503124 0.128389 H\n0.908409 0.503124 0.628389 H\n0.363914 0.552057 0.619390 H\n0.636086 0.552057 0.119390 H\n0.865561 0.610719 0.692038 H\n0.134439 0.610719 0.192038 H\n0.623949 0.948598 0.446581 H\n0.376051 0.948598 0.946581 H\n0.529377 0.024908 0.426194 O\n0.470623 0.024908 0.926194 O\n0.013204 0.039623 0.323443 O\n0.986796 0.039623 0.823443 O\n0.860318 0.117795 0.047966 O\n0.139682 0.117795 0.547966 O\n0.312242 0.194117 0.094438 O\n0.687758 0.194117 0.594438 O\n0.578471 0.216679 0.794269 O\n0.421529 0.216679 0.294269 O\n0.897713 0.241518 0.176640 O\n0.102287 0.241518 0.676640 O\n0.465831 0.326034 0.924969 O\n0.534169 0.326034 0.424969 O\n0.969915 0.356096 0.046293 O\n0.030085 0.356096 0.546293 O\n0.120374 0.389334 0.347094 O\n0.879626 0.389334 0.847094 O\n0.575459 0.451330 0.297311 O\n0.424541 0.451330 0.797311 O\n0.470623 0.524908 0.573806 O\n0.529377 0.524908 0.073806 O\n0.986796 0.539623 0.676557 O\n0.013204 0.539623 0.176557 O\n0.139682 0.617795 0.952034 O\n0.860318 0.617795 0.452034 O\n0.687758 0.694117 0.905562 O\n0.312242 0.694117 0.405562 O\n0.421529 0.716679 0.205731 O\n0.578471 0.716679 0.705731 O\n0.102287 0.741518 0.823360 O\n0.897713 0.741518 0.323360 O\n0.465831 0.826034 0.575031 O\n0.534169 0.826034 0.075031 O\n0.969915 0.856096 0.453707 O\n0.030085 0.856096 0.953707 O\n0.879626 0.889334 0.652906 O\n0.120374 0.889334 0.152906 O\n0.424541 0.951330 0.702689 O\n0.575459 0.951330 0.202689 O\n",
"nsites": 80,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.635864716012249,
"density_atomic": 0.0903072751766953,
"volume": 885.8643984493157,
"volume_molar": 6.66850012716813,
"formula_full": "Li8 Fe8 P8 H16 O40",
"formula_reduced": "LiFePH2O5",
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"energy": -546.27347628,
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"updated_at": "2021-11-28T01:37:51.054000Z",
"spacegroup": 29
},
{
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