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{
"id": "mp-16293",
"created_at": "2022-09-04T14:43:54.669157Z",
"structure_string": "K4 Sb4 O12\n1.0\n0.000000 5.314353 5.314353\n5.314353 0.000000 5.314353\n5.314353 5.314353 0.000000\nK Sb O\n4 4 12\ndirect\n0.625000 0.125000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.625000 0.625000 K\n0.125000 0.625000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.445774 0.445774 0.054226 O\n0.195774 0.195774 0.804226 O\n0.054226 0.445774 0.054226 O\n0.054226 0.445774 0.445774 O\n0.445774 0.054226 0.054226 O\n0.445774 0.054226 0.445774 O\n0.195774 0.804226 0.195774 O\n0.804226 0.195774 0.804226 O\n0.054226 0.054226 0.445774 O\n0.804226 0.195774 0.195774 O\n0.195774 0.804226 0.804226 O\n0.804226 0.804226 0.195774 O\n",
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"volume": 300.17961160744926,
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"formula_full": "K4 Sb4 O12",
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"spacegroup": 227
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{
"id": "mp-1203699",
"created_at": "2022-09-04T14:43:54.678581Z",
"structure_string": "Rb12 I4 O20\n1.0\n8.700333 0.000000 0.000000\n0.000000 9.213259 0.000000\n0.000000 0.000000 9.312717\nRb I O\n12 4 20\ndirect\n0.964190 0.250000 0.750000 Rb\n0.535810 0.750000 0.750000 Rb\n0.035810 0.750000 0.250000 Rb\n0.464190 0.250000 0.250000 Rb\n0.750000 0.500000 0.024570 Rb\n0.750000 0.000000 0.475430 Rb\n0.250000 0.500000 0.975430 Rb\n0.250000 0.000000 0.524570 Rb\n0.750000 0.500000 0.479065 Rb\n0.750000 0.000000 0.020935 Rb\n0.250000 0.500000 0.520935 Rb\n0.250000 0.000000 0.979065 Rb\n0.487102 0.250000 0.750000 I\n0.012898 0.750000 0.750000 I\n0.512898 0.750000 0.250000 I\n0.987102 0.250000 0.250000 I\n0.276388 0.250000 0.750000 O\n0.223612 0.750000 0.750000 O\n0.723612 0.750000 0.250000 O\n0.776388 0.250000 0.250000 O\n0.540517 0.054254 0.775893 O\n0.959483 0.945746 0.775893 O\n0.540517 0.445746 0.724107 O\n0.959483 0.554254 0.724107 O\n0.459483 0.945746 0.224107 O\n0.040517 0.054254 0.224107 O\n0.459483 0.554254 0.275893 O\n0.040517 0.445746 0.275893 O\n0.519549 0.276378 0.948120 O\n0.980451 0.723622 0.948120 O\n0.519549 0.223622 0.551880 O\n0.980451 0.776378 0.551880 O\n0.480451 0.723622 0.051880 O\n0.019549 0.276378 0.051880 O\n0.480451 0.776378 0.448120 O\n0.019549 0.223622 0.448120 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"I",
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],
"chemical_system": "I-O-Rb",
"density": 4.1224025029226965,
"density_atomic": 0.0482255222905393,
"volume": 746.4926928756631,
"volume_molar": 12.487455757801923,
"formula_full": "Rb12 I4 O20",
"formula_reduced": "Rb3IO5",
"formula_anonymous": "AB3C5",
"energy": -170.57451668000002,
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"updated_at": "2021-11-28T01:36:23.898000Z",
"spacegroup": 52
},
{
"id": "mp-1227748",
"created_at": "2022-09-04T14:43:54.680463Z",
"structure_string": "Ba1 Sr3 Lu2 Bi2 O12\n1.0\n0.001461 -6.012384 -0.001206\n-5.973528 0.002950 0.005876\n-0.019494 -0.002335 -8.462302\nBa Sr Lu Bi O\n1 3 2 2 12\ndirect\n0.522197 0.006544 0.750247 Ba\n0.034031 0.491003 0.749691 Sr\n0.464369 0.993200 0.249786 Sr\n0.969324 0.504486 0.250675 Sr\n0.500303 0.499507 0.002776 Lu\n0.998334 0.000289 0.497783 Lu\n0.500554 0.499758 0.496872 Bi\n0.998670 0.000340 0.002742 Bi\n0.710947 0.783104 0.453509 O\n0.792580 0.286640 0.960007 O\n0.279892 0.224585 0.531228 O\n0.213999 0.720512 0.044265 O\n0.218573 0.712108 0.455422 O\n0.276643 0.217127 0.967241 O\n0.788618 0.296829 0.539786 O\n0.715459 0.791823 0.047018 O\n0.475513 0.557926 0.746396 O\n0.021574 0.081075 0.247491 O\n0.526232 0.415240 0.252757 O\n0.992188 0.917900 0.754310 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sr",
"Lu",
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],
"chemical_system": "Ba-Bi-Lu-O-Sr",
"density": 7.430957633716011,
"density_atomic": 0.06580561517331339,
"volume": 303.9254317025326,
"volume_molar": 9.15140865128209,
"formula_full": "Ba1 Sr3 Lu2 Bi2 O12",
"formula_reduced": "BaSr3Lu2(BiO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -140.72048241,
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"band_gap": 1.8294,
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"updated_at": "2021-11-28T01:36:23.342000Z",
"spacegroup": 1
},
{
"id": "mp-1075302",
"created_at": "2022-09-04T14:43:54.746074Z",
"structure_string": "Mg6 Si8\n1.0\n4.409235 0.000000 0.000000\n-1.560525 7.972447 0.000000\n-0.970647 -3.231463 7.519755\nMg Si\n6 8\ndirect\n0.979289 0.320464 0.788736 Mg\n0.468158 0.121978 0.944459 Mg\n0.995103 0.623462 0.558052 Mg\n0.199843 0.338439 0.254793 Mg\n0.284810 0.026883 0.538524 Mg\n0.620360 0.730149 0.895877 Mg\n0.506197 0.721428 0.401376 Si\n0.608468 0.506312 0.105831 Si\n0.444301 0.397457 0.612299 Si\n0.731931 0.242029 0.411179 Si\n0.822095 0.950507 0.724081 Si\n0.735502 0.928132 0.271736 Si\n0.134425 0.634296 0.087909 Si\n0.222637 0.958313 0.151708 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
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"chemical_system": "Mg-Si",
"density": 2.3275292207831404,
"density_atomic": 0.05296261958678562,
"volume": 264.3373781211731,
"volume_molar": 11.370549279821779,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.2758654,
"energy_per_atom": -3.591133242857143,
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"updated_at": "2021-11-28T01:36:22.387000Z",
"spacegroup": 1
},
{
"id": "mp-557704",
"created_at": "2022-09-04T14:43:54.682615Z",
"structure_string": "Tl9 N9 O27\n1.0\n5.292561 -9.166984 0.000000\n5.292561 9.166984 0.000000\n0.000000 0.000000 7.599719\nTl N O\n9 9 27\ndirect\n0.114244 0.217035 0.983706 Tl\n0.445026 0.222131 0.282597 Tl\n0.429380 0.883978 0.952146 Tl\n0.454598 0.570620 0.618813 Tl\n0.777869 0.222895 0.615930 Tl\n0.782965 0.897208 0.317039 Tl\n0.777105 0.554974 0.949264 Tl\n0.116022 0.545402 0.285480 Tl\n0.102792 0.885756 0.650373 Tl\n0.797241 0.540178 0.440267 N\n0.459822 0.257064 0.773601 N\n0.742936 0.202759 0.106934 N\n0.794103 0.889200 0.837882 N\n0.095097 0.205897 0.504549 N\n0.433809 0.561645 0.097017 N\n0.438355 0.872164 0.430350 N\n0.110800 0.904903 0.171215 N\n0.127836 0.566191 0.763683 N\n0.228940 0.257888 0.536358 O\n0.347915 0.909450 0.379064 O\n0.068245 0.588926 0.894295 O\n0.050606 0.248030 0.374639 O\n0.520681 0.931755 0.560962 O\n0.425440 0.311040 0.902378 O\n0.446265 0.770854 0.347270 O\n0.655618 0.217497 0.003435 O\n0.725518 0.603418 0.413353 O\n0.688960 0.114400 0.235711 O\n0.561879 0.344382 0.670101 O\n0.106884 0.999993 0.272260 O\n0.000007 0.106891 0.605593 O\n0.561535 0.652085 0.045730 O\n0.197424 0.949394 0.041306 O\n0.782503 0.438121 0.336768 O\n0.028948 0.771060 0.203024 O\n0.396582 0.122099 0.746686 O\n0.751970 0.802576 0.707972 O\n0.742112 0.971052 0.869691 O\n0.090550 0.438465 0.712397 O\n0.229146 0.675411 0.680604 O\n0.893109 0.893116 0.938927 O\n0.885600 0.574560 0.569045 O\n0.411074 0.479319 0.227628 O\n0.877901 0.274482 0.080019 O\n0.324589 0.553735 0.013937 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Tl",
"N",
"O"
],
"chemical_system": "N-O-Tl",
"density": 5.398669166342895,
"density_atomic": 0.061022871222569275,
"volume": 737.4284280375974,
"volume_molar": 9.868661764595428,
"formula_full": "Tl9 N9 O27",
"formula_reduced": "TlNO3",
"formula_anonymous": "ABC3",
"energy": -274.2239787,
"energy_per_atom": -6.093866193333333,
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"updated_at": "2021-11-28T01:36:21.140000Z",
"spacegroup": 144
},
{
"id": "mp-1236534",
"created_at": "2022-09-04T14:43:54.695795Z",
"structure_string": "Cs2 Li1 I2 O6\n1.0\n4.531978 0.035858 0.132519\n-0.037019 7.124132 0.778626\n0.186556 0.736869 7.518874\nCs Li I O\n2 1 2 6\ndirect\n0.505598 0.561362 0.041987 Cs\n0.463454 0.934371 0.448587 Cs\n0.535796 0.194269 0.735852 Li\n0.011257 0.104697 0.012532 I\n0.977970 0.463630 0.512001 I\n0.574859 0.405949 0.530805 O\n0.975653 0.668002 0.316327 O\n0.994475 0.596627 0.694435 O\n0.991774 0.145047 0.737460 O\n0.430747 0.090698 0.986279 O\n0.010638 0.202090 0.233736 O\n",
"nsites": 11,
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"elements": [
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"Li",
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"O"
],
"chemical_system": "Cs-I-Li-O",
"density": 4.307550402603369,
"density_atomic": 0.04583472866926808,
"volume": 239.99269373608044,
"volume_molar": 13.138816209547699,
"formula_full": "Cs2 Li1 I2 O6",
"formula_reduced": "Cs2Li(IO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -51.02637857,
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"spacegroup": 1
},
{
"id": "mp-1235560",
"created_at": "2022-09-04T14:43:54.698252Z",
"structure_string": "Rb2 Li1 Os2 O6\n1.0\n-5.197873 -0.001513 2.232575\n-3.075059 4.746607 0.002620\n-4.884522 0.198170 -4.214670\nRb Li Os O\n2 1 2 6\ndirect\n0.878454 0.878582 0.364507 Rb\n0.121547 0.121416 0.635493 Rb\n0.500000 0.500000 0.500000 Li\n0.668612 0.668541 0.994300 Os\n0.331389 0.331457 0.005702 Os\n0.518118 0.613243 0.791426 O\n0.076988 0.518232 0.791373 O\n0.613221 0.077096 0.791399 O\n0.481883 0.386757 0.208574 O\n0.386781 0.922904 0.208600 O\n0.923011 0.481767 0.208628 O\n",
"nsites": 11,
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"Os",
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],
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"density_atomic": 0.07123922843050866,
"volume": 154.4093084996016,
"volume_molar": 8.453405367626049,
"formula_full": "Rb2 Li1 Os2 O6",
"formula_reduced": "Rb2Li(OsO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -73.2258911,
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"updated_at": "2021-11-28T01:36:28.463000Z",
"spacegroup": 148
},
{
"id": "mp-1181184",
"created_at": "2022-09-04T14:43:54.700506Z",
"structure_string": "Na6 Pu6\n1.0\n4.100586 3.610003 -0.588004\n-5.680125 4.637277 5.451782\n-1.785795 -6.024608 6.506199\nNa Pu\n6 6\ndirect\n0.344186 0.872317 0.196526 Na\n0.388092 0.266531 0.967703 Na\n0.940636 0.935182 0.671102 Na\n0.655814 0.127683 0.803474 Na\n0.611908 0.733469 0.032297 Na\n0.059364 0.064818 0.328898 Na\n0.244770 0.464911 0.179373 Pu\n0.729713 0.343317 0.450476 Pu\n0.078785 0.437193 0.370145 Pu\n0.755230 0.535089 0.820627 Pu\n0.270287 0.656683 0.549524 Pu\n0.921215 0.562807 0.629855 Pu\n",
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"elements": [
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],
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"density": 8.020118168386018,
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"volume": 331.6761172070215,
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"formula_full": "Na6 Pu6",
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"formula_anonymous": "AB",
"energy": -87.90588448,
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"spacegroup": 2
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{
"id": "mp-1099881",
"created_at": "2022-09-04T14:43:54.705644Z",
"structure_string": "Sr8 Ti4 Mn4 O24\n1.0\n7.832901 0.000000 0.000000\n0.000000 7.832901 0.000000\n0.000000 0.000000 7.832901\nSr Ti Mn O\n8 4 4 24\ndirect\n0.248046 0.248046 0.248046 Sr\n0.248046 0.248046 0.751954 Sr\n0.248046 0.751954 0.248046 Sr\n0.248046 0.751954 0.751954 Sr\n0.751954 0.248046 0.248046 Sr\n0.751954 0.248046 0.751954 Sr\n0.751954 0.751954 0.248046 Sr\n0.751954 0.751954 0.751954 Sr\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.251174 0.000000 0.000000 O\n0.247589 0.000000 0.500000 O\n0.247589 0.500000 0.000000 O\n0.249662 0.500000 0.500000 O\n0.748826 0.000000 0.000000 O\n0.752411 0.000000 0.500000 O\n0.752411 0.500000 0.000000 O\n0.750338 0.500000 0.500000 O\n0.000000 0.251174 0.000000 O\n0.000000 0.247589 0.500000 O\n0.000000 0.748826 0.000000 O\n0.000000 0.752411 0.500000 O\n0.500000 0.247589 0.000000 O\n0.500000 0.249662 0.500000 O\n0.500000 0.752411 0.000000 O\n0.500000 0.750338 0.500000 O\n0.000000 0.000000 0.251174 O\n0.000000 0.000000 0.748826 O\n0.000000 0.500000 0.247589 O\n0.000000 0.500000 0.752411 O\n0.500000 0.000000 0.247589 O\n0.500000 0.000000 0.752411 O\n0.500000 0.500000 0.249662 O\n0.500000 0.500000 0.750338 O\n",
"nsites": 40,
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"elements": [
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"density": 5.169647157171877,
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"volume": 480.58245606827967,
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"formula_full": "Sr8 Ti4 Mn4 O24",
"formula_reduced": "Sr2TiMnO6",
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"energy": -321.07422692,
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"updated_at": "2021-11-28T01:36:08.707000Z",
"spacegroup": 221
},
{
"id": "mp-1200431",
"created_at": "2022-09-04T14:43:54.723542Z",
"structure_string": "Ba4 Tb4 Mn8 O24\n1.0\n5.582591 0.000000 0.000000\n0.000125 -7.790158 0.000000\n0.020263 -0.000340 -11.144201\nBa Tb Mn O\n4 4 8 24\ndirect\n0.747658 0.998174 0.125136 Ba\n0.252342 0.001826 0.874864 Ba\n0.747108 0.997898 0.625582 Ba\n0.252892 0.002102 0.374418 Ba\n0.729881 0.496698 0.129407 Tb\n0.270119 0.503302 0.870593 Tb\n0.778327 0.495591 0.621003 Tb\n0.221673 0.504409 0.378997 Tb\n0.250550 0.260096 0.124961 Mn\n0.749450 0.739904 0.875039 Mn\n0.248853 0.255300 0.623780 Mn\n0.751147 0.744700 0.376220 Mn\n0.248980 0.741521 0.124639 Mn\n0.751020 0.258479 0.875361 Mn\n0.250715 0.745747 0.623979 Mn\n0.749285 0.254253 0.376021 Mn\n0.517760 0.275070 0.250994 O\n0.482240 0.724930 0.749006 O\n0.484302 0.276345 0.746540 O\n0.515698 0.723655 0.253460 O\n0.508082 0.270162 0.002403 O\n0.491918 0.729838 0.997597 O\n0.492560 0.281218 0.498680 O\n0.507440 0.718782 0.501320 O\n0.237363 0.000443 0.124165 O\n0.762637 0.999557 0.875835 O\n0.245135 0.000166 0.627061 O\n0.754865 0.999834 0.372939 O\n0.304330 0.500554 0.133971 O\n0.695670 0.499446 0.866029 O\n0.209711 0.500424 0.609713 O\n0.790289 0.499576 0.390287 O\n0.006729 0.301762 0.000461 O\n0.993271 0.698238 0.999539 O\n0.990709 0.262745 0.503196 O\n0.009291 0.737255 0.496804 O\n0.008610 0.289646 0.249777 O\n0.991390 0.710354 0.750223 O\n0.992915 0.288979 0.750626 O\n0.007085 0.711021 0.249374 O\n",
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"elements": [
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"Tb",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Tb",
"density": 6.881605643722808,
"density_atomic": 0.08253325578481766,
"volume": 484.6531209708823,
"volume_molar": 7.296623285649902,
"formula_full": "Ba4 Tb4 Mn8 O24",
"formula_reduced": "BaTbMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -325.24007803000006,
"energy_per_atom": -8.13100195075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.40807803,
"band_gap": 0.0733000000000001,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.732000Z",
"spacegroup": 2
},
{
"id": "mp-1104831",
"created_at": "2022-09-04T14:43:54.725930Z",
"structure_string": "K4 Pd2 O8\n1.0\n5.335993 0.000000 0.000000\n0.333378 6.916720 0.000000\n2.107640 0.193165 7.020331\nK Pd O\n4 2 8\ndirect\n0.815549 0.129724 0.582030 K\n0.166674 0.630529 0.416841 K\n0.834261 0.503143 0.088469 K\n0.178019 0.009159 0.915240 K\n0.510152 0.578509 0.757181 Pd\n0.494553 0.069820 0.248054 Pd\n0.332769 0.631234 0.013516 O\n0.661012 0.140766 0.990627 O\n0.643652 0.501997 0.496410 O\n0.342169 0.996765 0.506937 O\n0.251314 0.396455 0.750330 O\n0.782194 0.892271 0.244075 O\n0.781313 0.747808 0.735749 O\n0.206367 0.244220 0.254543 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Pd",
"O"
],
"chemical_system": "K-O-Pd",
"density": 3.186632552101693,
"density_atomic": 0.054032492311582934,
"volume": 259.10335431628465,
"volume_molar": 11.145406222005855,
"formula_full": "K4 Pd2 O8",
"formula_reduced": "K2PdO4",
"formula_anonymous": "AB2C4",
"energy": -68.00547962,
"energy_per_atom": -4.8575342585714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.50947962,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.004954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.138000Z",
"spacegroup": 1
},
{
"id": "mp-753791",
"created_at": "2022-09-04T14:43:40.297899Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n-0.000007 5.234827 0.000003\n-2.630602 0.000008 8.247244\n8.588541 -0.000012 -0.043188\nLi V Si O\n4 4 4 16\ndirect\n0.828416 0.981057 0.100475 Li\n0.171591 0.981055 0.600471 Li\n0.319905 0.497945 0.257678 Li\n0.680097 0.497943 0.757676 Li\n0.824010 0.741683 0.340408 V\n0.175987 0.741684 0.840409 V\n0.674798 0.252248 0.997020 V\n0.325188 0.252261 0.497042 V\n0.318233 0.865752 0.226703 Si\n0.681771 0.865741 0.726696 Si\n0.815887 0.368947 0.365659 Si\n0.184107 0.368948 0.865667 Si\n0.181286 0.885304 0.061476 O\n0.818721 0.885300 0.561475 O\n0.335867 0.345272 0.024691 O\n0.664127 0.345269 0.524683 O\n0.627147 0.833013 0.198669 O\n0.372857 0.833005 0.698665 O\n0.179901 0.712154 0.271089 O\n0.820102 0.712141 0.771080 O\n0.756118 0.212863 0.203117 O\n0.243886 0.212858 0.703133 O\n0.699386 0.526380 0.318586 O\n0.300605 0.526376 0.818581 O\n0.123769 0.390181 0.404170 O\n0.876223 0.390179 0.904167 O\n0.261546 0.026025 0.384058 O\n0.738469 0.026012 0.884053 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.6907125983808804,
"density_atomic": 0.07563531244784337,
"volume": 370.19745266879477,
"volume_molar": 7.962075603446141,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.80384025,
"energy_per_atom": -7.957280008928572,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:12.442000Z",
"spacegroup": 7
}
]
}