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{
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"results": [
{
"id": "mp-1221025",
"created_at": "2022-09-04T14:40:41.233789Z",
"structure_string": "Na8 Ti24 O48\n1.0\n10.837197 0.000000 0.000000\n0.000000 8.903227 0.000000\n0.000000 5.914121 9.293781\nNa Ti O\n8 24 48\ndirect\n0.152503 0.073230 0.741665 Na\n0.155131 0.436929 0.743259 Na\n0.347497 0.073230 0.241665 Na\n0.344869 0.436929 0.243259 Na\n0.847497 0.926770 0.258335 Na\n0.844869 0.563071 0.256741 Na\n0.655131 0.563071 0.756741 Na\n0.652503 0.926770 0.758335 Na\n0.895715 0.525212 0.582258 Ti\n0.894754 0.197766 0.577731 Ti\n0.902073 0.859936 0.589714 Ti\n0.597927 0.859936 0.089714 Ti\n0.604285 0.525212 0.082258 Ti\n0.605246 0.197766 0.077731 Ti\n0.104285 0.474788 0.417742 Ti\n0.097927 0.140064 0.410286 Ti\n0.105246 0.802234 0.422269 Ti\n0.402073 0.140064 0.910286 Ti\n0.394754 0.802234 0.922269 Ti\n0.395715 0.474788 0.917742 Ti\n0.388384 0.549333 0.551533 Ti\n0.388457 0.204847 0.561508 Ti\n0.384724 0.873880 0.569113 Ti\n0.115276 0.873880 0.069113 Ti\n0.111616 0.549333 0.051533 Ti\n0.111543 0.204847 0.061508 Ti\n0.611616 0.450667 0.448467 Ti\n0.615276 0.126120 0.430887 Ti\n0.611543 0.795153 0.438492 Ti\n0.884724 0.126120 0.930887 Ti\n0.888457 0.795153 0.938492 Ti\n0.888384 0.450667 0.948467 Ti\n0.517616 0.325945 0.888323 O\n0.518516 0.990183 0.889302 O\n0.521074 0.658821 0.887138 O\n0.978926 0.658821 0.387138 O\n0.982384 0.325945 0.388323 O\n0.981484 0.990183 0.389302 O\n0.482384 0.674055 0.111677 O\n0.478926 0.341179 0.112862 O\n0.481484 0.009817 0.110698 O\n0.021074 0.341179 0.612862 O\n0.018516 0.009817 0.610698 O\n0.017616 0.674055 0.611677 O\n0.571644 0.533618 0.574825 O\n0.572222 0.198976 0.575024 O\n0.568696 0.864410 0.578767 O\n0.931304 0.864410 0.078767 O\n0.928356 0.533618 0.074825 O\n0.927778 0.198976 0.075024 O\n0.428356 0.466382 0.425175 O\n0.431304 0.135590 0.421233 O\n0.427778 0.801024 0.424976 O\n0.068696 0.135590 0.921233 O\n0.072222 0.801024 0.924976 O\n0.071644 0.466382 0.925175 O\n0.857285 0.390661 0.794647 O\n0.858844 0.052999 0.791045 O\n0.853825 0.718627 0.796106 O\n0.646175 0.718627 0.296106 O\n0.642715 0.390661 0.294647 O\n0.641156 0.052999 0.291045 O\n0.142715 0.609339 0.205353 O\n0.146175 0.281373 0.203894 O\n0.141156 0.947001 0.208955 O\n0.353825 0.281373 0.703894 O\n0.358844 0.947001 0.708955 O\n0.357285 0.609339 0.705353 O\n0.281634 0.264836 0.975647 O\n0.280242 0.940838 0.968311 O\n0.284566 0.591252 0.987426 O\n0.215434 0.591252 0.487426 O\n0.218366 0.264836 0.475647 O\n0.219758 0.940838 0.468311 O\n0.718366 0.735164 0.024353 O\n0.715434 0.408748 0.012574 O\n0.719758 0.059162 0.031689 O\n0.784566 0.408748 0.512574 O\n0.780242 0.059162 0.531689 O\n0.781634 0.735164 0.524353 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.8900549569405576,
"density_atomic": 0.0892140259067553,
"volume": 896.7199853038175,
"volume_molar": 6.7502174672559,
"formula_full": "Na8 Ti24 O48",
"formula_reduced": "NaTi3O6",
"formula_anonymous": "AB3C6",
"energy": -697.24591476,
"energy_per_atom": -8.7155739345,
"energy_above_hull": null,
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"energy_uncorrected": -664.26991476,
"band_gap": 0.0,
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"total_magnetization": 7.9986638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.313000Z",
"spacegroup": 14
},
{
"id": "mp-780734",
"created_at": "2022-09-04T14:40:41.240067Z",
"structure_string": "Li12 Mn6 Si6 O24\n1.0\n5.044954 0.000209 -0.000088\n0.000360 8.737721 0.000971\n-0.000561 0.001572 11.825464\nLi Mn Si O\n12 6 6 24\ndirect\n0.882516 0.444928 0.586069 Li\n0.382491 0.944896 0.586099 Li\n0.891414 0.218729 0.919391 Li\n0.391428 0.718766 0.919389 Li\n0.226163 0.336304 0.252724 Li\n0.726148 0.836332 0.252743 Li\n0.382462 0.055106 0.080603 Li\n0.882474 0.555075 0.080630 Li\n0.391416 0.281224 0.747247 Li\n0.891402 0.781259 0.747247 Li\n0.726130 0.163686 0.413915 Li\n0.226149 0.663709 0.413933 Li\n0.272734 0.727221 0.166699 Mn\n0.272696 0.272816 0.499911 Mn\n0.953757 0.500026 0.833365 Mn\n0.772797 0.227137 0.166687 Mn\n0.772787 0.772918 0.499927 Mn\n0.453810 0.000029 0.833365 Mn\n0.898507 0.101514 0.666724 Si\n0.398494 0.601567 0.666703 Si\n0.203099 0.000008 0.333314 Si\n0.703108 0.500011 0.333314 Si\n0.398469 0.398422 0.999982 Si\n0.898476 0.898467 0.999959 Si\n0.715929 0.420610 0.967899 O\n0.215901 0.920676 0.967857 O\n0.010993 0.147569 0.301172 O\n0.511060 0.647623 0.301189 O\n0.215932 0.079266 0.698840 O\n0.715956 0.579345 0.698800 O\n0.273227 0.431754 0.634481 O\n0.773276 0.931712 0.634469 O\n0.511091 0.352396 0.365484 O\n0.011025 0.852445 0.365502 O\n0.773202 0.068264 0.032158 O\n0.273161 0.568231 0.032143 O\n0.879042 0.220309 0.558105 O\n0.379092 0.720368 0.558071 O\n0.890985 0.450359 0.224778 O\n0.390973 0.950418 0.224778 O\n0.230048 0.329331 0.891397 O\n0.730041 0.829441 0.891361 O\n0.379027 0.279640 0.108587 O\n0.878971 0.779687 0.108550 O\n0.391009 0.049603 0.441923 O\n0.891022 0.549664 0.441922 O\n0.730056 0.170514 0.775281 O\n0.230060 0.670627 0.775248 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.075327090088642,
"density_atomic": 0.09208050035792717,
"volume": 521.2830057766698,
"volume_molar": 6.54008257621458,
"formula_full": "Li12 Mn6 Si6 O24",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -355.59289894,
"energy_per_atom": -7.408185394583334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -329.09689894,
"band_gap": 2.6138,
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"is_magnetic": true,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.827000Z",
"spacegroup": 152
},
{
"id": "mp-9259",
"created_at": "2022-09-04T14:40:41.244980Z",
"structure_string": "Ba2 Mg1 B2 O6\n1.0\n5.846318 -2.703518 0.000000\n5.846318 2.703518 0.000000\n4.596128 0.000000 4.512655\nBa Mg B O\n2 1 2 6\ndirect\n0.776012 0.776012 0.776012 Ba\n0.223988 0.223988 0.223988 Ba\n0.000000 0.000000 0.000000 Mg\n0.409629 0.409629 0.409629 B\n0.590371 0.590371 0.590371 B\n0.740285 0.292561 0.740285 O\n0.740285 0.740285 0.292561 O\n0.292561 0.740285 0.740285 O\n0.707439 0.259715 0.259715 O\n0.259715 0.259715 0.707439 O\n0.259715 0.707439 0.259715 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ba-Mg-O",
"density": 4.849209807332789,
"density_atomic": 0.07711144783438702,
"volume": 142.65067391322756,
"volume_molar": 7.8096585255846955,
"formula_full": "Ba2 Mg1 B2 O6",
"formula_reduced": "Ba2Mg(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -82.91247125,
"energy_per_atom": -7.537497386363636,
"energy_above_hull": null,
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"energy_uncorrected": -78.79047125,
"band_gap": 4.4689,
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"total_magnetization": 2.08e-05,
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"updated_at": "2021-11-28T01:35:06.469000Z",
"spacegroup": 166
},
{
"id": "mp-30197",
"created_at": "2022-09-04T14:40:41.256313Z",
"structure_string": "K12 Er4 Cl24\n1.0\n7.821286 0.000000 0.000000\n0.000000 12.797135 0.000000\n0.000000 4.539096 12.427800\nK Er Cl\n12 4 24\ndirect\n0.575293 0.890440 0.823716 K\n0.075293 0.609560 0.176284 K\n0.424707 0.109560 0.176284 K\n0.924707 0.390440 0.823716 K\n0.054077 0.732772 0.810939 K\n0.554077 0.767228 0.189061 K\n0.945923 0.267228 0.189061 K\n0.445923 0.232772 0.810939 K\n0.463603 0.629582 0.608684 K\n0.963603 0.870418 0.391316 K\n0.536397 0.370418 0.391316 K\n0.036397 0.129582 0.608684 K\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.167845 0.350442 0.652036 Cl\n0.667845 0.149558 0.347964 Cl\n0.832155 0.649558 0.347964 Cl\n0.332155 0.850442 0.652036 Cl\n0.710013 0.425973 0.606138 Cl\n0.210013 0.074027 0.393862 Cl\n0.289987 0.574027 0.393862 Cl\n0.789987 0.925973 0.606138 Cl\n0.032144 0.642565 0.600055 Cl\n0.532144 0.857435 0.399945 Cl\n0.967856 0.357435 0.399945 Cl\n0.467856 0.142565 0.600055 Cl\n0.703241 0.606407 0.838528 Cl\n0.203241 0.893593 0.161472 Cl\n0.296759 0.393593 0.161472 Cl\n0.796759 0.106407 0.838528 Cl\n0.871418 0.809553 0.996903 Cl\n0.371418 0.690447 0.003097 Cl\n0.128582 0.190447 0.003097 Cl\n0.628582 0.309553 0.996903 Cl\n0.771255 0.998638 0.144684 Cl\n0.271255 0.501362 0.855316 Cl\n0.228745 0.001362 0.855316 Cl\n0.728745 0.498638 0.144684 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Er",
"Cl"
],
"chemical_system": "Cl-Er-K",
"density": 2.6553259116168078,
"density_atomic": 0.032156947555166085,
"volume": 1243.899158381838,
"volume_molar": 18.727339557552405,
"formula_full": "K12 Er4 Cl24",
"formula_reduced": "K3ErCl6",
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"energy": -175.8945696,
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"updated_at": "2021-11-28T01:35:07.923000Z",
"spacegroup": 14
},
{
"id": "mp-1176933",
"created_at": "2022-09-04T14:40:41.257158Z",
"structure_string": "Li14 Fe8 P16 O56\n1.0\n-9.871316 0.000000 0.000000\n0.037586 9.879464 0.000000\n-0.004639 -2.382965 -10.953710\nLi Fe P O\n14 8 16 56\ndirect\n0.286166 0.113828 0.451049 Li\n0.893776 0.085109 0.029632 Li\n0.093880 0.347607 0.954928 Li\n0.588658 0.147628 0.040799 Li\n0.390614 0.413193 0.971051 Li\n0.078055 0.327786 0.453594 Li\n0.778041 0.381033 0.552363 Li\n0.219008 0.612877 0.450067 Li\n0.920841 0.671607 0.547817 Li\n0.604879 0.587745 0.028678 Li\n0.905284 0.655421 0.042082 Li\n0.110038 0.913963 0.972554 Li\n0.427823 0.838096 0.463265 Li\n0.720505 0.897456 0.553256 Li\n0.077260 0.201284 0.677020 Fe\n0.783549 0.248615 0.820285 Fe\n0.286825 0.242543 0.176794 Fe\n0.573398 0.294202 0.331756 Fe\n0.422290 0.705901 0.684452 Fe\n0.709131 0.757323 0.824701 Fe\n0.218310 0.745308 0.170899 Fe\n0.925997 0.801222 0.324867 Fe\n0.544787 0.023730 0.754360 P\n0.294140 0.118753 0.889139 P\n0.071446 0.058993 0.243773 P\n0.847230 0.124999 0.422825 P\n0.354338 0.379803 0.571199 P\n0.569304 0.441710 0.756954 P\n0.949102 0.523472 0.759876 P\n0.793368 0.379534 0.114154 P\n0.203257 0.619897 0.884209 P\n0.050034 0.474647 0.238316 P\n0.431557 0.558365 0.245121 P\n0.647317 0.621651 0.427330 P\n0.152150 0.876828 0.577147 P\n0.930317 0.939161 0.757946 P\n0.706181 0.879678 0.110421 P\n0.452434 0.974100 0.242792 P\n0.584953 0.022774 0.625130 O\n0.165465 0.023137 0.555800 O\n0.911227 0.084076 0.730008 O\n0.398218 0.095172 0.773718 O\n0.636315 0.108744 0.854976 O\n0.173387 0.190403 0.840725 O\n0.364690 0.223478 0.996400 O\n0.725657 0.019608 0.079411 O\n0.924642 0.116093 0.294385 O\n0.068093 0.064877 0.110246 O\n0.471835 0.126386 0.220498 O\n0.712627 0.195577 0.404253 O\n0.176693 0.165027 0.312407 O\n0.931995 0.223960 0.519504 O\n0.435352 0.288906 0.467604 O\n0.684734 0.349272 0.696500 O\n0.215359 0.312846 0.578200 O\n0.963508 0.376838 0.789511 O\n0.427614 0.377185 0.698469 O\n0.558815 0.441692 0.891012 O\n0.227427 0.483403 0.920406 O\n0.858048 0.274311 0.006655 O\n0.669808 0.315673 0.167814 O\n0.900296 0.405820 0.226695 O\n0.419904 0.409192 0.269889 O\n0.138661 0.382116 0.141671 O\n0.654457 0.469749 0.440375 O\n0.910600 0.520590 0.627952 O\n0.088152 0.476913 0.370094 O\n0.344647 0.533854 0.564192 O\n0.861137 0.616273 0.856234 O\n0.579203 0.589679 0.728182 O\n0.098263 0.592970 0.770529 O\n0.325787 0.679477 0.827959 O\n0.136182 0.724079 0.990613 O\n0.770493 0.517439 0.080114 O\n0.432602 0.561643 0.111371 O\n0.578594 0.617289 0.296009 O\n0.039977 0.622387 0.209872 O\n0.786871 0.686859 0.421654 O\n0.325519 0.658226 0.315636 O\n0.558453 0.716439 0.522852 O\n0.067856 0.775378 0.482007 O\n0.825915 0.833021 0.688355 O\n0.292096 0.809662 0.590110 O\n0.530840 0.870776 0.775651 O\n0.933643 0.935643 0.891634 O\n0.078335 0.884274 0.706339 O\n0.267346 0.981876 0.919826 O\n0.647648 0.772014 0.001619 O\n0.830399 0.817773 0.161568 O\n0.355013 0.891965 0.149991 O\n0.598293 0.899689 0.222408 O\n0.090249 0.914252 0.271227 O\n0.833340 0.977873 0.442394 O\n0.416704 0.977164 0.374550 O\n",
"nsites": 94,
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"elements": [
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"P",
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],
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"formula_full": "Li14 Fe8 P16 O56",
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"energy": -697.52727757,
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"updated_at": "2021-11-28T01:35:05.814000Z",
"spacegroup": 1
},
{
"id": "mp-1120733",
"created_at": "2022-09-04T14:40:41.520545Z",
"structure_string": "K4 Sn2 S6\n1.0\n6.895911 0.000000 0.000000\n3.028681 6.994766 0.000000\n2.502138 1.190551 7.905255\nK Sn S\n4 2 6\ndirect\n0.150141 0.460539 0.193246 K\n0.849859 0.539461 0.806754 K\n0.586641 0.208938 0.626251 K\n0.413359 0.791062 0.373749 K\n0.855421 0.064055 0.192956 Sn\n0.144579 0.935945 0.807044 Sn\n0.134141 0.180660 0.569192 S\n0.865859 0.819340 0.430808 S\n0.656461 0.393138 0.219789 S\n0.343539 0.606862 0.780211 S\n0.226565 0.045139 0.030110 S\n0.773435 0.954861 0.969890 S\n",
"nsites": 12,
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"elements": [
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],
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"formula_full": "K4 Sn2 S6",
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},
{
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