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{
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"results": [
{
"id": "mp-758199",
"created_at": "2022-09-04T14:45:16.535533Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n8.911408 0.000000 0.000000\n0.000000 4.860869 0.000000\n0.000000 4.671033 6.307966\nLi Co Si O\n4 4 4 16\ndirect\n0.337073 0.290549 0.740211 Li\n0.837073 0.709451 0.759789 Li\n0.162927 0.290549 0.240211 Li\n0.662927 0.709451 0.259789 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.178282 0.793091 0.739503 Si\n0.678282 0.206909 0.760497 Si\n0.321718 0.793091 0.239503 Si\n0.821718 0.206909 0.260497 Si\n0.114874 0.154019 0.529400 O\n0.616139 0.269628 0.542776 O\n0.129733 0.465107 0.742163 O\n0.363496 0.861081 0.740243 O\n0.863496 0.138919 0.759757 O\n0.629733 0.534893 0.757837 O\n0.116139 0.730372 0.957224 O\n0.614874 0.845981 0.970600 O\n0.385126 0.154019 0.029400 O\n0.883861 0.269628 0.042776 O\n0.370267 0.465107 0.242163 O\n0.136504 0.861081 0.240243 O\n0.636504 0.138919 0.259757 O\n0.870267 0.534893 0.257837 O\n0.383861 0.730372 0.457224 O\n0.885126 0.845981 0.470600 O\n",
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],
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"volume": 273.24334214017165,
"volume_molar": 5.876820957503405,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -199.74886962,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.521000Z",
"spacegroup": 14
},
{
"id": "mp-1235479",
"created_at": "2022-09-04T14:39:15.507220Z",
"structure_string": "Li1 V4 Ge4 O16\n1.0\n4.379244 -0.011759 -0.342060\n-0.011915 4.730446 0.022330\n0.673841 0.052209 11.724411\nLi V Ge O\n1 4 4 16\ndirect\n0.583163 0.014584 0.536429 Li\n0.011754 0.720440 0.568733 V\n0.504564 0.752470 0.069401 V\n0.492165 0.257507 0.935793 V\n0.025414 0.263754 0.428540 V\n0.983412 0.764567 0.821560 Ge\n0.485725 0.269606 0.694104 Ge\n0.518484 0.747956 0.314603 Ge\n0.010565 0.248203 0.179866 Ge\n0.249303 0.085362 0.306404 O\n0.279846 0.579442 0.434357 O\n0.250552 0.079105 0.063300 O\n0.223987 0.094701 0.571370 O\n0.280536 0.583848 0.190864 O\n0.260567 0.088322 0.813367 O\n0.223319 0.585948 0.700396 O\n0.245851 0.581974 0.939104 O\n0.753709 0.426462 0.063467 O\n0.787923 0.415648 0.303986 O\n0.739436 0.919062 0.189548 O\n0.726241 0.424603 0.814229 O\n0.785964 0.901448 0.425206 O\n0.746150 0.929894 0.939178 O\n0.733764 0.402363 0.564615 O\n0.753855 0.918286 0.692690 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"V",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-V",
"density": 5.154268410100035,
"density_atomic": 0.1024741715669285,
"volume": 243.96391420126642,
"volume_molar": 5.876740126722359,
"formula_full": "Li1 V4 Ge4 O16",
"formula_reduced": "LiV4(GeO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -188.84260552,
"energy_per_atom": -7.5537042208,
"energy_above_hull": null,
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"energy_uncorrected": -171.05060552,
"band_gap": 0.6335999999999999,
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"is_magnetic": true,
"total_magnetization": 4.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.603000Z",
"spacegroup": 1
},
{
"id": "mp-1180198",
"created_at": "2022-09-04T14:45:05.939435Z",
"structure_string": "Mn2 H8 C4 O12\n1.0\n2.865743 5.534276 0.000000\n-2.865743 5.534276 0.000000\n0.000000 4.758003 7.998898\nMn H C O\n2 8 4 12\ndirect\n0.188803 0.811197 0.750000 Mn\n0.811197 0.188803 0.250000 Mn\n0.305952 0.052908 0.862957 H\n0.947092 0.694048 0.637043 H\n0.694048 0.947092 0.137043 H\n0.052908 0.305952 0.362957 H\n0.338326 0.198990 0.667775 H\n0.801010 0.661674 0.832225 H\n0.661674 0.801010 0.332225 H\n0.198990 0.338326 0.167775 H\n0.636547 0.263796 0.847154 C\n0.736204 0.363453 0.652846 C\n0.363453 0.736204 0.152846 C\n0.263796 0.636547 0.347154 C\n0.401861 0.421382 0.918424 O\n0.578618 0.598139 0.581576 O\n0.598139 0.578618 0.081576 O\n0.421382 0.401861 0.418424 O\n0.799052 0.031202 0.919327 O\n0.968798 0.200948 0.580673 O\n0.200948 0.968798 0.080673 O\n0.031202 0.799052 0.419327 O\n0.978206 0.622226 0.749412 O\n0.377774 0.021794 0.750588 O\n0.021794 0.377774 0.250588 O\n0.622226 0.978206 0.249412 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mn",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-O",
"density": 2.3428465326338617,
"density_atomic": 0.10247434220105486,
"volume": 253.72204828588164,
"volume_molar": 5.876730341127292,
"formula_full": "Mn2 H8 C4 O12",
"formula_reduced": "MnH4(CO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -181.08750194,
"energy_per_atom": -6.964903920769231,
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"energy_uncorrected": -169.50750194,
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"updated_at": "2021-11-28T01:36:51.990000Z",
"spacegroup": 15
},
{
"id": "mp-758146",
"created_at": "2022-09-04T14:46:57.798451Z",
"structure_string": "Li4 Co4 C4 O16\n1.0\n9.424042 0.000000 0.000000\n0.000000 3.153996 0.000000\n0.000000 3.016846 9.192725\nLi Co C O\n4 4 4 16\ndirect\n0.592496 0.427672 0.816370 Li\n0.092496 0.572328 0.683630 Li\n0.907504 0.427672 0.316370 Li\n0.407504 0.572328 0.183630 Li\n0.882086 0.794827 0.948774 Co\n0.382086 0.205173 0.551226 Co\n0.617914 0.794827 0.448774 Co\n0.117914 0.205173 0.051226 Co\n0.331433 0.902329 0.862360 C\n0.831433 0.097671 0.637640 C\n0.168567 0.902329 0.362360 C\n0.668567 0.097671 0.137640 C\n0.254190 0.778271 0.984918 O\n0.002278 0.359044 0.884609 O\n0.463652 0.874213 0.871046 O\n0.762251 0.952931 0.761126 O\n0.262251 0.047069 0.738874 O\n0.963652 0.125787 0.628954 O\n0.502278 0.640956 0.615391 O\n0.754190 0.221729 0.515082 O\n0.245810 0.778271 0.484918 O\n0.497722 0.359044 0.384609 O\n0.036348 0.874213 0.371046 O\n0.737749 0.952931 0.261126 O\n0.237749 0.047069 0.238874 O\n0.536348 0.125787 0.128954 O\n0.997722 0.640956 0.115391 O\n0.745810 0.221729 0.015082 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 3.4490166120906736,
"density_atomic": 0.10247440651601403,
"volume": 273.2389574329893,
"volume_molar": 5.876726652775393,
"formula_full": "Li4 Co4 C4 O16",
"formula_reduced": "LiCoCO4",
"formula_anonymous": "ABCD4",
"energy": -200.30190309,
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"updated_at": "2021-11-28T01:37:50.462000Z",
"spacegroup": 14
},
{
"id": "mp-771081",
"created_at": "2022-09-04T14:44:57.016014Z",
"structure_string": "Li6 Ni2 B10 O20\n1.0\n6.889499 0.000000 0.000000\n3.364008 6.219748 0.000000\n3.383665 0.004763 8.653771\nLi Ni B O\n6 2 10 20\ndirect\n0.244069 0.492030 0.246641 Li\n0.821204 0.992754 0.158783 Li\n0.020014 0.193008 0.464080 Li\n0.979986 0.806992 0.535920 Li\n0.178796 0.007246 0.841217 Li\n0.755931 0.507970 0.753359 Li\n0.219135 0.513918 0.882251 Ni\n0.780865 0.486082 0.117749 Ni\n0.305198 0.802387 0.070113 B\n0.411621 0.857167 0.288581 B\n0.362092 0.746844 0.568995 B\n0.213628 0.168143 0.130339 B\n0.746432 0.713986 0.397255 B\n0.253568 0.286014 0.602745 B\n0.786372 0.831857 0.869661 B\n0.637908 0.253156 0.431005 B\n0.588379 0.142833 0.711419 B\n0.694802 0.197613 0.929887 B\n0.268151 0.694316 0.991025 O\n0.271547 0.840273 0.447607 O\n0.412561 0.717344 0.184077 O\n0.215139 0.733002 0.706305 O\n0.128685 0.379373 0.097175 O\n0.659478 0.777957 0.271424 O\n0.045107 0.304985 0.622520 O\n0.692741 0.913199 0.751240 O\n0.599570 0.681210 0.541681 O\n0.779665 0.974824 0.959794 O\n0.220335 0.025176 0.040206 O\n0.400430 0.318790 0.458319 O\n0.307259 0.086801 0.248760 O\n0.954893 0.695015 0.377480 O\n0.340522 0.222043 0.728576 O\n0.871315 0.620627 0.902825 O\n0.784861 0.266998 0.293695 O\n0.587439 0.282656 0.815923 O\n0.728453 0.159727 0.552393 O\n0.731849 0.305684 0.008975 O\n",
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"elements": [
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"Ni",
"B",
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],
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"density_atomic": 0.10247496237662222,
"volume": 370.8222878905784,
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"formula_full": "Li6 Ni2 B10 O20",
"formula_reduced": "Li3Ni(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -286.15475063,
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"updated_at": "2021-11-28T01:36:46.216000Z",
"spacegroup": 2
},
{
"id": "mp-728934",
"created_at": "2022-09-04T14:43:23.544963Z",
"structure_string": "Co4 H36 C16 N4 O24\n1.0\n8.194558 0.000000 0.000000\n0.000000 8.469255 0.000000\n0.000000 0.000000 11.810909\nCo H C N O\n4 36 16 4 24\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.511968 0.148018 0.178749 H\n0.988032 0.648018 0.321251 H\n0.488032 0.851982 0.678749 H\n0.011968 0.351982 0.821251 H\n0.488032 0.851982 0.821251 H\n0.011968 0.351982 0.678749 H\n0.511968 0.148018 0.321251 H\n0.988032 0.648018 0.178749 H\n0.341244 0.090029 0.250000 H\n0.158756 0.590029 0.250000 H\n0.658756 0.909971 0.750000 H\n0.841244 0.409971 0.750000 H\n0.222738 0.724418 0.455994 H\n0.277262 0.224418 0.044006 H\n0.777262 0.275582 0.955994 H\n0.722738 0.775582 0.544006 H\n0.777262 0.275582 0.544006 H\n0.722738 0.775582 0.955994 H\n0.222738 0.724418 0.044006 H\n0.277262 0.224418 0.455994 H\n0.576811 0.487875 0.250000 H\n0.923189 0.987875 0.250000 H\n0.423189 0.512125 0.750000 H\n0.076811 0.012125 0.750000 H\n0.471350 0.861791 0.174215 H\n0.028650 0.361791 0.325785 H\n0.528650 0.138209 0.674215 H\n0.971350 0.638209 0.825785 H\n0.528650 0.138209 0.825785 H\n0.971350 0.638209 0.674215 H\n0.471350 0.861791 0.325785 H\n0.028650 0.361791 0.174215 H\n0.652793 0.913667 0.250000 H\n0.847207 0.413667 0.250000 H\n0.347207 0.086333 0.750000 H\n0.152793 0.586333 0.750000 H\n0.282641 0.784039 0.527955 C\n0.217359 0.284039 0.972045 C\n0.717359 0.215961 0.027955 C\n0.782641 0.715961 0.472045 C\n0.717359 0.215961 0.472045 C\n0.782641 0.715961 0.027955 C\n0.282641 0.784039 0.972045 C\n0.217359 0.284039 0.527955 C\n0.444779 0.513645 0.250000 C\n0.055221 0.013645 0.250000 C\n0.555221 0.486355 0.750000 C\n0.944779 0.986355 0.750000 C\n0.519770 0.919424 0.250000 C\n0.980230 0.419424 0.250000 C\n0.480230 0.080576 0.750000 C\n0.019770 0.580576 0.750000 C\n0.467837 0.087236 0.250000 N\n0.032163 0.587236 0.250000 N\n0.532163 0.912764 0.750000 N\n0.967837 0.412764 0.750000 N\n0.417347 0.725867 0.563179 O\n0.082653 0.225867 0.936821 O\n0.582653 0.274133 0.063179 O\n0.917347 0.774133 0.436821 O\n0.582653 0.274133 0.436821 O\n0.917347 0.774133 0.063179 O\n0.417347 0.725867 0.936821 O\n0.082653 0.225867 0.563179 O\n0.215457 0.904959 0.570549 O\n0.284543 0.404959 0.929451 O\n0.784543 0.095041 0.070549 O\n0.715457 0.595041 0.429451 O\n0.784543 0.095041 0.429451 O\n0.715457 0.595041 0.070549 O\n0.215457 0.904959 0.929451 O\n0.284543 0.404959 0.570549 O\n0.372252 0.528690 0.344662 O\n0.127748 0.028690 0.155338 O\n0.627748 0.471310 0.844662 O\n0.872252 0.971310 0.655338 O\n0.627748 0.471310 0.655338 O\n0.872252 0.971310 0.844662 O\n0.372252 0.528690 0.155338 O\n0.127748 0.028690 0.344662 O\n",
"nsites": 84,
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"elements": [
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"N",
"O"
],
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"density": 1.8317263814674474,
"density_atomic": 0.10247672085702418,
"volume": 819.6983597591598,
"volume_molar": 5.876593932393787,
"formula_full": "Co4 H36 C16 N4 O24",
"formula_reduced": "CoH9C4NO6",
"formula_anonymous": "ABC4D6E9",
"energy": -525.4987836,
"energy_per_atom": -6.2559379,
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"updated_at": "2021-11-28T01:36:16.027000Z",
"spacegroup": 62
},
{
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