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{
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"results": [
{
"id": "mp-1211527",
"created_at": "2022-09-04T14:48:23.019058Z",
"structure_string": "K2 Mn2 P6 O18\n1.0\n3.380223 -5.854718 0.000000\n3.380223 5.854718 0.000000\n0.000000 0.000000 10.184388\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.384830 0.439493 0.250000 P\n0.560507 0.945338 0.250000 P\n0.384830 0.945338 0.750000 P\n0.054662 0.615170 0.250000 P\n0.560507 0.615170 0.750000 P\n0.054662 0.439493 0.750000 P\n0.934240 0.599257 0.123471 O\n0.400743 0.334983 0.123471 O\n0.934240 0.599257 0.376529 O\n0.934240 0.334983 0.623471 O\n0.665017 0.065760 0.123471 O\n0.400743 0.334983 0.376529 O\n0.400743 0.065760 0.623471 O\n0.934240 0.334983 0.876529 O\n0.665017 0.065760 0.376529 O\n0.400743 0.065760 0.876529 O\n0.665017 0.599257 0.623471 O\n0.665017 0.599257 0.876529 O\n0.141364 0.431659 0.250000 O\n0.568341 0.709705 0.250000 O\n0.141364 0.709705 0.750000 O\n0.290295 0.858636 0.250000 O\n0.568341 0.858636 0.750000 O\n0.290295 0.431659 0.750000 O\n",
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"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 2.7266421248075274,
"density_atomic": 0.06946111735616387,
"volume": 403.10321897687305,
"volume_molar": 8.669801162456546,
"formula_full": "K2 Mn2 P6 O18",
"formula_reduced": "KMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.0958871,
"energy_per_atom": -7.717710253571428,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:35.239000Z",
"spacegroup": 188
},
{
"id": "mp-1195412",
"created_at": "2022-09-04T14:48:23.004188Z",
"structure_string": "Ca16 Co16 O40\n1.0\n5.366561 0.000000 0.000000\n0.000000 11.145958 0.000000\n0.000000 0.019430 14.774814\nCa Co O\n16 16 40\ndirect\n0.986757 0.760795 0.605116 Ca\n0.986757 0.739205 0.394884 Ca\n0.013243 0.239205 0.394884 Ca\n0.013243 0.260795 0.605116 Ca\n0.983616 0.763007 0.889921 Ca\n0.983616 0.736993 0.110079 Ca\n0.016384 0.236993 0.110079 Ca\n0.016384 0.263007 0.889921 Ca\n0.514196 0.989305 0.890126 Ca\n0.514196 0.510695 0.109874 Ca\n0.485804 0.010695 0.109874 Ca\n0.485804 0.489305 0.890126 Ca\n0.512650 0.989261 0.605084 Ca\n0.512650 0.510739 0.394916 Ca\n0.487350 0.010739 0.394916 Ca\n0.487350 0.489261 0.605084 Ca\n0.447399 0.717003 0.746000 Co\n0.447399 0.782997 0.254000 Co\n0.552601 0.282997 0.254000 Co\n0.552601 0.217003 0.746000 Co\n0.954426 0.530992 0.747356 Co\n0.954426 0.969008 0.252644 Co\n0.045574 0.469008 0.252644 Co\n0.045574 0.030992 0.747356 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.493925 0.750000 0.000000 Co\n0.506075 0.250000 0.000000 Co\n0.494194 0.750000 0.500000 Co\n0.505806 0.250000 0.500000 Co\n0.591355 0.558050 0.748229 O\n0.591355 0.941950 0.251771 O\n0.408645 0.441950 0.251771 O\n0.408645 0.058050 0.748229 O\n0.086720 0.692823 0.748439 O\n0.086720 0.807177 0.251561 O\n0.913280 0.307177 0.251561 O\n0.913280 0.192823 0.748439 O\n0.515781 0.785127 0.854209 O\n0.515781 0.714873 0.145791 O\n0.484219 0.214873 0.145791 O\n0.484219 0.285127 0.854209 O\n0.503988 0.779184 0.633478 O\n0.503988 0.720816 0.366522 O\n0.496012 0.220816 0.366522 O\n0.496012 0.279184 0.633478 O\n0.023722 0.469229 0.636552 O\n0.023722 0.030771 0.363448 O\n0.976278 0.530771 0.363448 O\n0.976278 0.969229 0.636552 O\n0.760468 0.373492 0.486309 O\n0.760468 0.126508 0.513691 O\n0.239532 0.626508 0.513691 O\n0.239532 0.873492 0.486309 O\n0.745023 0.621851 0.516839 O\n0.745023 0.878149 0.483161 O\n0.254977 0.378149 0.483161 O\n0.254977 0.121851 0.516839 O\n0.753299 0.369301 0.010898 O\n0.753299 0.130699 0.989102 O\n0.246701 0.630699 0.989102 O\n0.246701 0.869301 0.010898 O\n0.739486 0.628321 0.984531 O\n0.739486 0.871679 0.015469 O\n0.260514 0.371679 0.015469 O\n0.260514 0.128321 0.984531 O\n0.024450 0.469201 0.858200 O\n0.024450 0.030799 0.141800 O\n0.975550 0.530799 0.141800 O\n0.975550 0.969201 0.858200 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.179060667825367,
"density_atomic": 0.08146986595225963,
"volume": 883.7623476905085,
"volume_molar": 7.391862855805976,
"formula_full": "Ca16 Co16 O40",
"formula_reduced": "Ca2Co2O5",
"formula_anonymous": "A2B2C5",
"energy": -500.44902717,
"energy_per_atom": -6.950680932916667,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0611999999999999,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.104000Z",
"spacegroup": 13
},
{
"id": "mp-1207443",
"created_at": "2022-09-04T14:48:23.693289Z",
"structure_string": "Zr8 Cr2\n1.0\n-4.876242 -4.876242 0.000000\n-4.876242 0.000000 -4.876242\n0.000000 -4.876242 -4.876242\nZr Cr\n8 2\ndirect\n0.608826 0.608826 0.608826 Zr\n0.173521 0.608826 0.608826 Zr\n0.608826 0.173521 0.608826 Zr\n0.576479 0.141174 0.141174 Zr\n0.141174 0.141174 0.141174 Zr\n0.608826 0.608826 0.173521 Zr\n0.141174 0.576479 0.141174 Zr\n0.141174 0.141174 0.576479 Zr\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"Cr"
],
"chemical_system": "Cr-Zr",
"density": 5.970586717354972,
"density_atomic": 0.04312352482107901,
"volume": 231.89199031132878,
"volume_molar": 13.964862067713783,
"formula_full": "Zr8 Cr2",
"formula_reduced": "Zr4Cr",
"formula_anonymous": "AB4",
"energy": -79.39814309,
"energy_per_atom": -7.939814309000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -79.39814309,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:30.664000Z",
"spacegroup": 227
},
{
"id": "mp-1274955",
"created_at": "2022-09-04T14:48:23.712616Z",
"structure_string": "Li5 Mn4 O8\n1.0\n5.782776 -0.072808 0.016782\n-0.074442 5.828653 -0.047075\n2.868966 2.838136 4.888613\nLi Mn O\n5 4 8\ndirect\n0.000271 0.500170 0.999634 Li\n0.922283 0.815780 0.168390 Li\n0.077564 0.183701 0.831829 Li\n0.499853 0.499969 0.500126 Li\n0.000190 0.499967 0.500041 Li\n0.500099 0.000388 0.999775 Mn\n0.999664 0.999896 0.500042 Mn\n0.500272 0.499860 0.999776 Mn\n0.500270 0.000276 0.500145 Mn\n0.745061 0.237682 0.498277 O\n0.254478 0.762239 0.502223 O\n0.724784 0.749853 0.524265 O\n0.274932 0.249991 0.475815 O\n0.258944 0.754024 0.004824 O\n0.750731 0.778066 0.985861 O\n0.249235 0.222039 0.013975 O\n0.741369 0.246099 0.995000 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8432140882249737,
"density_atomic": 0.10287670211589972,
"volume": 165.24635462019373,
"volume_molar": 5.853745927056959,
"formula_full": "Li5 Mn4 O8",
"formula_reduced": "Li5Mn4O8",
"formula_anonymous": "A4B5C8",
"energy": -120.77951045,
"energy_per_atom": -7.104677085294118,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:02.804000Z",
"spacegroup": 2
},
{
"id": "mp-685014",
"created_at": "2022-09-04T14:48:24.343611Z",
"structure_string": "In32 Br48\n1.0\n13.236990 0.000000 0.000000\n0.000000 13.405726 0.000000\n0.000000 0.000000 16.784813\nIn Br\n32 48\ndirect\n0.773062 0.823792 0.748365 In\n0.785631 0.511315 0.246783 In\n0.860679 0.194763 0.669096 In\n0.866428 0.193393 0.835249 In\n0.896895 0.520032 0.949990 In\n0.938234 0.893679 0.054964 In\n0.929892 0.881960 0.441248 In\n0.939302 0.652320 0.249971 In\n0.060698 0.152320 0.250029 In\n0.070108 0.381960 0.058752 In\n0.061766 0.393679 0.445036 In\n0.103105 0.020032 0.550010 In\n0.133572 0.693393 0.664751 In\n0.139321 0.694763 0.830904 In\n0.214369 0.011315 0.253217 In\n0.226938 0.323792 0.751635 In\n0.273062 0.676208 0.251635 In\n0.285631 0.988685 0.753217 In\n0.366428 0.306607 0.164751 In\n0.360679 0.305237 0.330904 In\n0.396895 0.979968 0.050010 In\n0.438234 0.606321 0.945036 In\n0.429892 0.618040 0.558752 In\n0.439302 0.847680 0.750029 In\n0.560698 0.347680 0.749971 In\n0.570108 0.118040 0.941248 In\n0.561766 0.106321 0.554964 In\n0.603105 0.479968 0.449990 In\n0.639321 0.805237 0.169096 In\n0.633572 0.806607 0.335249 In\n0.714369 0.488685 0.746783 In\n0.726938 0.176208 0.248365 In\n0.760743 0.698883 0.080573 Br\n0.758254 0.697805 0.419814 Br\n0.809283 0.387948 0.128457 Br\n0.803484 0.392924 0.373880 Br\n0.827547 0.017600 0.604669 Br\n0.823560 0.016459 0.894795 Br\n0.909947 0.848243 0.249701 Br\n0.908887 0.460637 0.753602 Br\n0.938323 0.132207 0.127114 Br\n0.939777 0.132825 0.374045 Br\n0.958178 0.740863 0.605643 Br\n0.959406 0.738174 0.892791 Br\n0.041822 0.240863 0.894357 Br\n0.040594 0.238174 0.607209 Br\n0.060223 0.632825 0.125955 Br\n0.061677 0.632207 0.372886 Br\n0.091113 0.960637 0.746398 Br\n0.090053 0.348243 0.250299 Br\n0.172453 0.517600 0.895331 Br\n0.176440 0.516459 0.605205 Br\n0.196516 0.892924 0.126120 Br\n0.190717 0.887948 0.371543 Br\n0.241746 0.197805 0.080186 Br\n0.239257 0.198883 0.419427 Br\n0.258254 0.802195 0.580186 Br\n0.260743 0.801117 0.919427 Br\n0.303484 0.107076 0.626120 Br\n0.309283 0.112052 0.871543 Br\n0.327547 0.482400 0.395331 Br\n0.323560 0.483541 0.105205 Br\n0.409947 0.651757 0.750299 Br\n0.408887 0.039363 0.246398 Br\n0.439777 0.367175 0.625955 Br\n0.438323 0.367793 0.872886 Br\n0.458178 0.759137 0.394357 Br\n0.459406 0.761826 0.107209 Br\n0.541822 0.259137 0.105643 Br\n0.540594 0.261826 0.392791 Br\n0.560223 0.867175 0.874045 Br\n0.561677 0.867793 0.627114 Br\n0.591113 0.539363 0.253602 Br\n0.590053 0.151757 0.749701 Br\n0.676440 0.983541 0.394795 Br\n0.672453 0.982400 0.104669 Br\n0.696516 0.607076 0.873880 Br\n0.690717 0.612052 0.628457 Br\n0.739257 0.301117 0.580573 Br\n0.741746 0.302195 0.919814 Br\n",
"nsites": 80,
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"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.186662622920037,
"density_atomic": 0.02685925117244372,
"volume": 2978.489589541353,
"volume_molar": 22.421104450515816,
"formula_full": "In32 Br48",
"formula_reduced": "In2Br3",
"formula_anonymous": "A2B3",
"energy": -252.38401463,
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"band_gap": 2.1261,
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"updated_at": "2021-11-28T01:39:32.827000Z",
"spacegroup": 19
},
{
"id": "mp-1215102",
"created_at": "2022-09-04T14:48:24.398570Z",
"structure_string": "Ba8 Er4 V12 O44\n1.0\n0.000102 -7.751319 -0.000113\n-12.108829 0.000201 2.986646\n-0.026345 -0.000164 -11.307668\nBa Er V O\n8 4 12 44\ndirect\n0.276665 0.773606 0.943645 Ba\n0.723335 0.226394 0.056355 Ba\n0.776674 0.226388 0.556356 Ba\n0.223326 0.773612 0.443644 Ba\n0.746420 0.553481 0.888770 Ba\n0.253580 0.446519 0.111230 Ba\n0.246415 0.446527 0.611221 Ba\n0.753585 0.553473 0.388779 Ba\n0.502367 0.995674 0.716611 Er\n0.497633 0.004326 0.283389 Er\n0.002368 0.004348 0.783382 Er\n0.997632 0.995652 0.216618 Er\n0.756837 0.908542 0.978118 V\n0.243163 0.091458 0.021882 V\n0.256866 0.091485 0.521904 V\n0.743134 0.908515 0.478096 V\n0.519061 0.685368 0.672115 V\n0.480939 0.314632 0.327885 V\n0.019101 0.314678 0.827802 V\n0.980899 0.685322 0.172198 V\n0.981018 0.689887 0.672981 V\n0.018982 0.310113 0.327019 V\n0.481056 0.310120 0.827023 V\n0.518944 0.689880 0.172977 V\n0.449540 0.821316 0.716642 O\n0.550460 0.178684 0.283358 O\n0.949568 0.178709 0.783338 O\n0.050432 0.821291 0.216662 O\n0.545195 0.173154 0.800568 O\n0.454805 0.826846 0.199432 O\n0.045182 0.826854 0.699424 O\n0.954818 0.173147 0.300576 O\n0.750417 0.662329 0.665244 O\n0.249583 0.337671 0.334756 O\n0.250443 0.337694 0.834730 O\n0.749557 0.662306 0.165270 O\n0.943453 0.375166 0.968400 O\n0.056547 0.624834 0.031600 O\n0.443427 0.624844 0.531554 O\n0.556573 0.375156 0.468446 O\n0.938940 0.388823 0.730891 O\n0.061060 0.611177 0.269109 O\n0.438916 0.611206 0.769082 O\n0.561084 0.388794 0.230918 O\n0.785761 0.989177 0.627891 O\n0.214239 0.010823 0.372109 O\n0.285775 0.010809 0.872113 O\n0.714225 0.989191 0.127887 O\n0.976245 0.887396 0.982343 O\n0.023755 0.112604 0.017657 O\n0.476259 0.112606 0.517622 O\n0.523741 0.887394 0.482378 O\n0.646611 0.787383 0.946856 O\n0.353389 0.212617 0.053144 O\n0.146613 0.212644 0.553125 O\n0.853387 0.787356 0.446875 O\n0.722726 0.985103 0.864181 O\n0.277274 0.014897 0.135819 O\n0.222722 0.014910 0.635791 O\n0.777278 0.985090 0.364209 O\n0.558235 0.369107 0.717157 O\n0.441765 0.630893 0.282843 O\n0.058192 0.630896 0.782838 O\n0.941808 0.369104 0.217162 O\n0.564768 0.384004 0.961226 O\n0.435232 0.615996 0.038774 O\n0.064777 0.615994 0.538759 O\n0.935223 0.384006 0.461241 O\n",
"nsites": 68,
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"elements": [
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"O"
],
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"density": 4.8207161123930415,
"density_atomic": 0.06403370191187059,
"volume": 1061.94079007939,
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"formula_full": "Ba8 Er4 V12 O44",
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"energy": -564.7255801,
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"updated_at": "2021-11-28T01:39:41.779000Z",
"spacegroup": 14
},
{
"id": "mp-1219500",
"created_at": "2022-09-04T14:48:24.400869Z",
"structure_string": "Re1 Pt1\n1.0\n1.397178 -2.419983 0.000000\n1.397178 2.419983 0.000000\n0.000000 0.000000 4.501147\nRe Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.500000 Pt\n",
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"elements": [
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"density": 20.801200773676452,
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"formula_full": "Re1 Pt1",
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"updated_at": "2021-11-28T01:39:32.181000Z",
"spacegroup": 187
},
{
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