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{
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"results": [
{
"id": "mp-561224",
"created_at": "2022-09-04T14:43:14.185408Z",
"structure_string": "Te4 O8\n1.0\n4.893432 0.000000 0.000000\n0.000000 5.043837 0.000000\n0.000000 0.000000 7.648556\nTe O\n4 8\ndirect\n0.714410 0.530575 0.378185 Te\n0.285590 0.030575 0.121815 Te\n0.214410 0.969425 0.621815 Te\n0.785590 0.469425 0.878185 Te\n0.529450 0.133749 0.938770 O\n0.029450 0.366251 0.061230 O\n0.406970 0.235000 0.317644 O\n0.470550 0.633749 0.561230 O\n0.970550 0.866251 0.438770 O\n0.093030 0.765000 0.817644 O\n0.593030 0.735000 0.182356 O\n0.906970 0.265000 0.682356 O\n",
"nsites": 12,
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"density": 5.615451217493432,
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"volume": 188.77916100980892,
"volume_molar": 9.473789001298108,
"formula_full": "Te4 O8",
"formula_reduced": "TeO2",
"formula_anonymous": "AB2",
"energy": -69.94254554,
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"updated_at": "2021-11-28T01:36:06.769000Z",
"spacegroup": 19
},
{
"id": "mp-17972",
"created_at": "2022-09-04T14:42:24.070806Z",
"structure_string": "Zn4 Hg4 O2 F12\n1.0\n0.000000 5.316001 5.316001\n5.316001 0.000000 5.316001\n5.316001 5.316001 0.000000\nZn Hg O F\n4 4 2 12\ndirect\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.625000 0.125000 Hg\n0.625000 0.125000 0.625000 Hg\n0.125000 0.625000 0.625000 Hg\n0.625000 0.625000 0.625000 Hg\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.049478 0.450522 0.049478 F\n0.799478 0.200522 0.799478 F\n0.049478 0.049478 0.450522 F\n0.450522 0.049478 0.049478 F\n0.049478 0.450522 0.450522 F\n0.450522 0.450522 0.049478 F\n0.450522 0.049478 0.450522 F\n0.200522 0.799478 0.799478 F\n0.799478 0.200522 0.200522 F\n0.200522 0.799478 0.200522 F\n0.799478 0.799478 0.200522 F\n0.200522 0.200522 0.799478 F\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.07322131483809101,
"volume": 300.4589585511679,
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"formula_full": "Zn4 Hg4 O2 F12",
"formula_reduced": "Zn2Hg2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -83.97761031,
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"total_magnetization": 3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.390000Z",
"spacegroup": 227
},
{
"id": "mp-780532",
"created_at": "2022-09-04T14:43:40.912181Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n2.596501 4.482848 0.007445\n-2.596496 4.482845 -0.007454\n-1.702738 -0.000010 9.700613\nLi Fe O F\n8 4 8 4\ndirect\n0.599702 0.599719 0.749998 Li\n0.400281 0.400298 0.249998 Li\n0.225600 0.225633 0.750002 Li\n0.774368 0.774400 0.250002 Li\n0.908043 0.908057 0.749997 Li\n0.091942 0.091958 0.249997 Li\n0.999997 0.499994 0.000000 Li\n0.500007 0.000002 0.500001 Li\n0.874502 0.312674 0.498473 Fe\n0.687326 0.125498 0.998471 Fe\n0.125618 0.687355 0.501532 Fe\n0.312664 0.874363 0.001537 Fe\n0.195120 0.949135 0.616593 O\n0.050864 0.804881 0.116593 O\n0.949148 0.195101 0.883416 O\n0.804901 0.050850 0.383416 O\n0.604954 0.881698 0.881840 O\n0.118303 0.395044 0.381840 O\n0.881715 0.604977 0.618150 O\n0.395023 0.118288 0.118151 O\n0.304669 0.538184 0.880625 F\n0.461814 0.695332 0.380625 F\n0.538147 0.304707 0.619372 F\n0.695293 0.461853 0.119372 F\n",
"nsites": 24,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.549062610017124,
"density_atomic": 0.10622371013153463,
"volume": 225.93825776073245,
"volume_molar": 5.669299963767888,
"formula_full": "Li8 Fe4 O8 F4",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
"energy": -150.72098645,
"energy_per_atom": -6.2800411020833335,
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"updated_at": "2021-11-28T01:36:18.752000Z",
"spacegroup": 15
},
{
"id": "mp-753322",
"created_at": "2022-09-04T14:39:41.174974Z",
"structure_string": "Li6 Mn6 O6 F10\n1.0\n0.000053 -4.129422 4.129631\n-4.448255 8.492243 4.362761\n-4.574565 -4.249939 -0.120466\nLi Mn O F\n6 6 6 10\ndirect\n0.178688 0.569128 0.212132 Li\n0.678335 0.069126 0.712135 Li\n0.876638 0.613488 0.860177 Li\n0.376710 0.113486 0.360177 Li\n0.013795 0.018086 0.990606 Li\n0.513682 0.518088 0.490618 Li\n0.936685 0.310989 0.437734 Mn\n0.923893 0.307933 0.943196 Mn\n0.423751 0.807800 0.443166 Mn\n0.436597 0.810984 0.937697 Mn\n0.440875 0.307793 0.943150 Mn\n0.940846 0.807930 0.443181 Mn\n0.075191 0.215758 0.066198 O\n0.574366 0.715763 0.566212 O\n0.797054 0.406910 0.812057 O\n0.297808 0.906913 0.312059 O\n0.579918 0.199134 0.038898 O\n0.080286 0.699139 0.538899 O\n0.297941 0.424168 0.828537 F\n0.797699 0.924173 0.328535 F\n0.553044 0.680448 0.068497 F\n0.052579 0.180878 0.569135 F\n0.059233 0.680891 0.069054 F\n0.558937 0.180439 0.568416 F\n0.829237 0.444867 0.302085 F\n0.328892 0.945439 0.802689 F\n0.313830 0.445409 0.302665 F\n0.813495 0.944840 0.802095 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.3776129320882666,
"density_atomic": 0.08665330088001569,
"volume": 323.12675588400424,
"volume_molar": 6.949695740198685,
"formula_full": "Li6 Mn6 O6 F10",
"formula_reduced": "Li3Mn3O3F5",
"formula_anonymous": "A3B3C3D5",
"energy": -189.38877144,
"energy_per_atom": -6.763884694285714,
"energy_above_hull": null,
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"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.753000Z",
"spacegroup": 8
},
{
"id": "mp-1205631",
"created_at": "2022-09-04T14:40:18.453087Z",
"structure_string": "Sr8 Co4 Sb4 O24\n1.0\n7.953126 -0.000484 -0.011277\n3.982707 -8.086253 -3.979528\n0.011302 0.000380 -7.948524\nSr Co Sb O\n8 4 4 24\ndirect\n0.627805 0.249869 0.624772 Sr\n0.375283 0.749870 0.877786 Sr\n0.122292 0.249919 0.125403 Sr\n0.874882 0.749881 0.372276 Sr\n0.374940 0.750111 0.372565 Sr\n0.122579 0.250071 0.624907 Sr\n0.874949 0.750152 0.877236 Sr\n0.627271 0.250140 0.125059 Sr\n0.750687 0.498652 0.750670 Co\n0.500786 0.998450 0.000808 Co\n0.999227 0.001586 0.499182 Co\n0.249303 0.501362 0.249373 Co\n0.749963 0.500057 0.249966 Sb\n0.500010 0.999990 0.500022 Sb\n0.250026 0.499959 0.750042 Sb\n0.999989 0.000032 0.999967 Sb\n0.753245 0.998731 0.499805 O\n0.503162 0.501255 0.749219 O\n0.249060 0.000273 0.000577 O\n0.999911 0.499644 0.249638 O\n0.248060 0.998630 0.501502 O\n0.995554 0.501326 0.749481 O\n0.750663 0.000300 0.999153 O\n0.500352 0.499810 0.250659 O\n0.873930 0.251971 0.374036 O\n0.622242 0.755598 0.622154 O\n0.372079 0.255818 0.872181 O\n0.123948 0.752208 0.123716 O\n0.127946 0.744218 0.627835 O\n0.876073 0.247751 0.876158 O\n0.626036 0.747981 0.125911 O\n0.377715 0.244433 0.377940 O\n0.001079 0.999657 0.749988 O\n0.750075 0.500186 0.000719 O\n0.498594 0.001493 0.245524 O\n0.251176 0.498635 0.497593 O\n0.999312 0.999580 0.250359 O\n0.749743 0.500194 0.499081 O\n0.499993 0.001329 0.753090 O\n0.250060 0.498874 0.003648 O\n",
"nsites": 40,
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"elements": [
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"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Sr",
"density": 5.872349078542671,
"density_atomic": 0.07825137620177618,
"volume": 511.17311850027335,
"volume_molar": 7.695891180842016,
"formula_full": "Sr8 Co4 Sb4 O24",
"formula_reduced": "Sr2CoSbO6",
"formula_anonymous": "ABC2D6",
"energy": -271.38532234,
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"updated_at": "2021-11-28T01:35:05.684000Z",
"spacegroup": 225
},
{
"id": "mp-1028185",
"created_at": "2022-09-04T14:46:22.963193Z",
"structure_string": "Rb1 Ca1 Mg14\n1.0\n6.752123 0.000000 0.000000\n-3.376062 5.847509 0.000000\n-0.000000 0.000000 10.632111\nRb Ca Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 Ca\n0.172047 0.836023 0.125000 Mg\n0.170663 0.835331 0.625000 Mg\n0.663977 0.327953 0.125000 Mg\n0.664669 0.329337 0.625000 Mg\n0.663977 0.836023 0.125000 Mg\n0.664669 0.835331 0.625000 Mg\n0.340947 0.159053 0.368692 Mg\n0.340947 0.159053 0.881308 Mg\n0.340947 0.681895 0.368692 Mg\n0.340947 0.681895 0.881308 Mg\n0.818105 0.159053 0.368692 Mg\n0.818105 0.159053 0.881308 Mg\n0.833333 0.666667 0.375397 Mg\n0.833333 0.666667 0.874603 Mg\n",
"nsites": 16,
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"elements": [
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"Mg"
],
"chemical_system": "Ca-Mg-Rb",
"density": 1.8426063639898917,
"density_atomic": 0.03811441309823708,
"volume": 419.7887019475069,
"volume_molar": 15.800166578659832,
"formula_full": "Rb1 Ca1 Mg14",
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"updated_at": "2021-11-28T01:37:30.387000Z",
"spacegroup": 187
},
{
"id": "mp-17560",
"created_at": "2022-09-04T14:44:58.476767Z",
"structure_string": "Na8 U4 O16\n1.0\n5.842548 0.000000 0.000000\n0.000000 6.008407 0.000000\n0.000000 0.000000 11.904064\nNa U O\n8 4 16\ndirect\n0.000798 0.053189 0.336078 Na\n0.500798 0.446811 0.663922 Na\n0.999202 0.553189 0.163922 Na\n0.499202 0.946811 0.836078 Na\n0.500798 0.053189 0.163922 Na\n0.000798 0.446811 0.836078 Na\n0.499202 0.553189 0.336078 Na\n0.999202 0.946811 0.663922 Na\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.606656 0.964395 0.346500 O\n0.106656 0.535605 0.653500 O\n0.393344 0.464395 0.153500 O\n0.893344 0.035605 0.846500 O\n0.393344 0.035605 0.653500 O\n0.893344 0.464395 0.346500 O\n0.606656 0.535605 0.846500 O\n0.106656 0.964395 0.153500 O\n0.795708 0.208810 0.545018 O\n0.295708 0.291190 0.454982 O\n0.204292 0.708810 0.954982 O\n0.704292 0.791190 0.045018 O\n0.295708 0.208810 0.954982 O\n0.795708 0.291190 0.045018 O\n0.704292 0.708810 0.545018 O\n0.204292 0.791190 0.454982 O\n",
"nsites": 28,
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"density": 5.531450056768722,
"density_atomic": 0.06700406414970045,
"volume": 417.88509928953584,
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"formula_full": "Na8 U4 O16",
"formula_reduced": "Na2UO4",
"formula_anonymous": "AB2C4",
"energy": -219.46405339,
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"updated_at": "2021-11-28T01:36:48.959000Z",
"spacegroup": 61
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{
"id": "mp-19446",
"created_at": "2022-09-04T14:45:29.812563Z",
"structure_string": "Ca4 Mn4 Si8 O24\n1.0\n5.237320 -0.087138 1.152761\n-3.966778 6.833437 6.222309\n-1.499016 -6.616163 6.310337\nCa Mn Si O\n4 4 8 24\ndirect\n0.250000 0.500000 0.200933 Ca\n0.750000 0.000000 0.700933 Ca\n0.750000 0.500000 0.799067 Ca\n0.250000 0.000000 0.299067 Ca\n0.750000 0.000000 0.095650 Mn\n0.750000 0.500000 0.404350 Mn\n0.250000 0.500000 0.595650 Mn\n0.250000 0.000000 0.904350 Mn\n0.547223 0.287566 0.091344 Si\n0.047223 0.787566 0.591344 Si\n0.047223 0.287566 0.908656 Si\n0.547223 0.787566 0.408656 Si\n0.452777 0.712434 0.908656 Si\n0.952777 0.212434 0.408656 Si\n0.952777 0.712434 0.091344 Si\n0.452777 0.212434 0.591344 Si\n0.534361 0.879626 0.907192 O\n0.034361 0.379626 0.407192 O\n0.034361 0.879626 0.092808 O\n0.534361 0.379626 0.592808 O\n0.965639 0.120374 0.907192 O\n0.465639 0.620374 0.407192 O\n0.465639 0.120374 0.092808 O\n0.965639 0.620374 0.592808 O\n0.965194 0.635514 0.241873 O\n0.465194 0.135514 0.741873 O\n0.534806 0.364486 0.241873 O\n0.034806 0.864486 0.741873 O\n0.034806 0.364486 0.758127 O\n0.534806 0.864486 0.258127 O\n0.465194 0.635514 0.758127 O\n0.965194 0.135514 0.258127 O\n0.843051 0.347639 0.016687 O\n0.343051 0.847639 0.516687 O\n0.343051 0.347639 0.983313 O\n0.843051 0.847639 0.483313 O\n0.656949 0.652361 0.016687 O\n0.156949 0.152361 0.516687 O\n0.156949 0.652361 0.983313 O\n0.656949 0.152361 0.483313 O\n",
"nsites": 40,
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"elements": [
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"O"
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"density": 3.4052795529094366,
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"volume": 482.1428146051403,
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"formula_full": "Ca4 Mn4 Si8 O24",
"formula_reduced": "CaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -331.3334931600001,
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"spacegroup": 15
},
{
"id": "mp-1206326",
"created_at": "2022-09-04T14:48:00.309487Z",
"structure_string": "Er2 Al2 Si2\n1.0\n2.001027 -5.109209 0.000000\n2.001027 5.109209 0.000000\n0.000000 0.000000 5.646871\nEr Al Si\n2 2 2\ndirect\n0.692648 0.307352 0.250000 Er\n0.307352 0.692648 0.750000 Er\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.397415 0.602585 0.250000 Si\n0.602585 0.397415 0.750000 Si\n",
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"density": 6.394770215358197,
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"volume": 115.46343658480936,
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"formula_full": "Er2 Al2 Si2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:26.558000Z",
"spacegroup": 63
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{
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