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{
"id": "mp-735029",
"created_at": "2022-09-04T14:40:29.369696Z",
"structure_string": "Ni2 H20 C4 N8 O12\n1.0\n3.497686 5.829213 0.000000\n-3.497686 5.829213 0.000000\n0.000000 3.557466 9.838062\nNi H C N O\n2 20 4 8 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.484807 0.149967 0.784636 H\n0.850033 0.515193 0.715364 H\n0.515193 0.850033 0.215364 H\n0.149967 0.484807 0.284636 H\n0.400572 0.827941 0.845966 H\n0.172059 0.599428 0.654034 H\n0.599428 0.172059 0.154034 H\n0.827941 0.400572 0.345966 H\n0.227874 0.032051 0.742457 H\n0.967949 0.772126 0.757543 H\n0.772126 0.967949 0.257543 H\n0.032051 0.227874 0.242457 H\n0.248454 0.556641 0.062710 H\n0.443359 0.751546 0.437290 H\n0.751546 0.443359 0.937290 H\n0.556641 0.248454 0.562710 H\n0.363053 0.686184 0.095006 H\n0.313816 0.636947 0.404994 H\n0.636947 0.313816 0.904994 H\n0.686184 0.363053 0.595006 H\n0.273213 0.222057 0.968324 C\n0.777943 0.726787 0.531676 C\n0.726787 0.777943 0.031676 C\n0.222057 0.273213 0.468324 C\n0.341344 0.142884 0.849168 N\n0.857116 0.658656 0.650832 N\n0.658656 0.857116 0.150832 N\n0.142884 0.341344 0.349168 N\n0.268673 0.986129 0.837850 N\n0.013871 0.731327 0.662150 N\n0.731327 0.013871 0.162150 N\n0.986129 0.268673 0.337850 N\n0.118384 0.179202 0.059244 O\n0.820798 0.881616 0.440756 O\n0.881616 0.820798 0.940756 O\n0.179202 0.118384 0.559244 O\n0.369176 0.337701 0.979336 O\n0.662299 0.630824 0.520664 O\n0.630824 0.662299 0.020664 O\n0.337701 0.369176 0.479336 O\n0.212885 0.681214 0.110563 O\n0.318786 0.787115 0.389437 O\n0.787115 0.318786 0.889437 O\n0.681214 0.212885 0.610563 O\n",
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"volume_molar": 5.251983645179631,
"formula_full": "Ni2 H20 C4 N8 O12",
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"energy": -285.45828085,
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{
"id": "mp-1037480",
"created_at": "2022-09-04T14:40:29.379691Z",
"structure_string": "Y1 Mg30 Cr1 O32\n1.0\n8.617788 0.000000 0.000000\n0.000000 8.617788 0.000000\n0.000000 0.000000 8.586628\nY Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257535 0.257535 0.000000 Mg\n0.742465 0.257535 0.000000 Mg\n0.257535 0.742465 0.000000 Mg\n0.742465 0.742465 0.000000 Mg\n0.251493 0.251493 0.500000 Mg\n0.748507 0.251493 0.500000 Mg\n0.251493 0.748507 0.500000 Mg\n0.748507 0.748507 0.500000 Mg\n0.257181 0.000000 0.255832 Mg\n0.742819 0.000000 0.255832 Mg\n0.251280 0.500000 0.249972 Mg\n0.748720 0.500000 0.249972 Mg\n0.257181 0.000000 0.744168 Mg\n0.742819 0.000000 0.744168 Mg\n0.251280 0.500000 0.750028 Mg\n0.748720 0.500000 0.750028 Mg\n0.000000 0.257181 0.255832 Mg\n0.500000 0.251280 0.249972 Mg\n0.000000 0.742819 0.255832 Mg\n0.500000 0.748720 0.249972 Mg\n0.000000 0.257181 0.744168 Mg\n0.500000 0.251280 0.750028 Mg\n0.000000 0.742819 0.744168 Mg\n0.500000 0.748720 0.750028 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.259596 O\n0.500000 0.000000 0.254322 O\n0.000000 0.500000 0.254322 O\n0.500000 0.500000 0.263178 O\n0.000000 0.000000 0.740404 O\n0.500000 0.000000 0.745678 O\n0.000000 0.500000 0.745678 O\n0.500000 0.500000 0.736822 O\n0.249168 0.249168 0.249322 O\n0.750832 0.249168 0.249322 O\n0.249168 0.750832 0.249322 O\n0.750832 0.750832 0.249322 O\n0.249168 0.249168 0.750678 O\n0.750832 0.249168 0.750678 O\n0.249168 0.750832 0.750678 O\n0.750832 0.750832 0.750678 O\n0.257178 0.000000 0.000000 O\n0.742822 0.000000 0.000000 O\n0.233928 0.500000 0.000000 O\n0.766072 0.500000 0.000000 O\n0.250402 0.000000 0.500000 O\n0.749598 0.000000 0.500000 O\n0.247993 0.500000 0.500000 O\n0.752007 0.500000 0.500000 O\n0.000000 0.257178 0.000000 O\n0.500000 0.233928 0.000000 O\n0.000000 0.742822 0.000000 O\n0.500000 0.766072 0.000000 O\n0.000000 0.250402 0.500000 O\n0.500000 0.247993 0.500000 O\n0.000000 0.749598 0.500000 O\n0.500000 0.752007 0.500000 O\n",
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"elements": [
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"formula_full": "Y1 Mg30 Cr1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -413.22570598,
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"spacegroup": 123
},
{
"id": "mp-1227503",
"created_at": "2022-09-04T14:40:29.382293Z",
"structure_string": "Ca2 In4 S8\n1.0\n-3.912200 4.009329 5.557142\n3.912200 -4.009329 5.557142\n3.912200 4.009329 -5.557142\nCa In S\n2 4 8\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.385977 0.635977 0.750000 In\n0.614023 0.364023 0.250000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.251008 0.767824 0.016816 S\n0.251008 0.234192 0.483184 S\n0.255488 0.761971 0.493517 S\n0.768454 0.761971 0.006483 S\n0.748992 0.232176 0.983184 S\n0.748992 0.765808 0.516816 S\n0.744512 0.238029 0.506483 S\n0.231546 0.238029 0.993517 S\n",
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"elements": [
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"chemical_system": "Ca-In-S",
"density": 3.7907885795790124,
"density_atomic": 0.04015353690909471,
"volume": 348.6616890485934,
"volume_molar": 14.997784064785574,
"formula_full": "Ca2 In4 S8",
"formula_reduced": "Ca(InS2)2",
"formula_anonymous": "AB2C4",
"energy": -65.54255268,
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"updated_at": "2021-11-28T01:34:57.236000Z",
"spacegroup": 74
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{
"id": "mp-1301481",
"created_at": "2022-09-04T14:40:29.384949Z",
"structure_string": "Sr6 La2 Mn4 O16\n1.0\n-3.930243 3.930121 -0.000101\n-5.878220 -1.948136 6.231425\n1.948007 5.877858 6.231193\nSr La Mn O\n6 2 4 16\ndirect\n0.358654 0.144076 0.144094 Sr\n0.354488 0.643598 0.643581 Sr\n0.639255 0.358919 0.358931 Sr\n0.645125 0.858412 0.858403 Sr\n0.142866 0.605825 0.106155 Sr\n0.142836 0.106216 0.605832 Sr\n0.860100 0.389465 0.889961 La\n0.860046 0.889993 0.389491 La\n0.499773 0.749083 0.247742 Mn\n0.499891 0.247466 0.749093 Mn\n0.006913 0.998691 0.998753 Mn\n0.997024 0.498631 0.498446 Mn\n0.155113 0.341496 0.341448 O\n0.161208 0.842501 0.842502 O\n0.667790 0.582368 0.080532 O\n0.667749 0.080545 0.582384 O\n0.337748 0.408240 0.910404 O\n0.337773 0.910375 0.408236 O\n0.848116 0.160654 0.160732 O\n0.833674 0.660880 0.660749 O\n0.742731 0.373690 0.631801 O\n0.767945 0.881983 0.125768 O\n0.248126 0.126799 0.877079 O\n0.233093 0.627682 0.377754 O\n0.767946 0.125785 0.882020 O\n0.742783 0.631771 0.373649 O\n0.233057 0.377827 0.627675 O\n0.248181 0.877025 0.126780 O\n",
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"volume": 383.3287918498552,
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"formula_full": "Sr6 La2 Mn4 O16",
"formula_reduced": "Sr3LaMn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -216.76954148,
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"spacegroup": 46
},
{
"id": "mp-1228937",
"created_at": "2022-09-04T14:40:29.389575Z",
"structure_string": "Al1 Cr1 Fe2\n1.0\n-1.501291 -1.442006 1.442006\n-1.501291 1.442006 -1.442006\n0.000000 -5.623642 -5.623642\nAl Cr Fe\n1 1 2\ndirect\n0.500000 0.500000 0.253671 Al\n0.000000 0.000000 0.992718 Cr\n0.000000 0.000000 0.504422 Fe\n0.500000 0.500000 0.749189 Fe\n",
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"formula_full": "Al1 Cr1 Fe2",
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{
"id": "mp-1104586",
"created_at": "2022-09-04T14:40:29.391304Z",
"structure_string": "Ir1 N5 Cl6 O3\n1.0\n8.331038 -3.578728 0.000000\n8.331038 3.578728 0.000000\n6.793739 0.000000 6.004881\nIr N Cl O\n1 5 6 3\ndirect\n0.000115 0.000115 0.000115 Ir\n0.369102 0.369102 0.369102 N\n0.630635 0.630635 0.630635 N\n0.159670 0.159670 0.159670 N\n0.841201 0.841201 0.841201 N\n0.499550 0.499550 0.499550 N\n0.904068 0.904068 0.357334 Cl\n0.357334 0.904068 0.904068 Cl\n0.904068 0.357334 0.904068 Cl\n0.096450 0.096450 0.642650 Cl\n0.642650 0.096450 0.096450 Cl\n0.096450 0.642650 0.096450 Cl\n0.600639 0.600639 0.297431 O\n0.297431 0.600639 0.600639 O\n0.600639 0.297431 0.600639 O\n",
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"formula_full": "Ir1 N5 Cl6 O3",
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{
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"structure_string": "U3 Al3 Ru3\n1.0\n3.371193 -5.839077 0.000000\n3.371193 5.839077 0.000000\n0.000000 0.000000 4.206667\nU Al Ru\n3 3 3\ndirect\n0.425155 0.000000 0.500000 U\n0.000000 0.425155 0.500000 U\n0.574845 0.574845 0.500000 U\n0.766171 0.000000 0.000000 Al\n0.000000 0.766171 0.000000 Al\n0.233829 0.233829 0.000000 Al\n0.333333 0.666667 0.000000 Ru\n0.666667 0.333333 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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"formula_full": "U3 Al3 Ru3",
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{
"id": "mp-780625",
"created_at": "2022-09-04T14:40:29.423186Z",
"structure_string": "Tb5 O9\n1.0\n-4.241893 4.241893 2.826300\n4.241893 -4.241893 2.826300\n4.241893 4.241893 -2.826300\nTb O\n5 9\ndirect\n0.556979 0.890868 0.898590 Tb\n0.992278 0.658389 0.101410 Tb\n0.341611 0.443021 0.333889 Tb\n0.109132 0.007722 0.666111 Tb\n0.750000 0.250000 0.500000 Tb\n0.000000 0.000000 0.000000 O\n0.909227 0.308889 0.214789 O\n0.691111 0.905900 0.600338 O\n0.305562 0.090773 0.399662 O\n0.231180 0.414228 0.645220 O\n0.769007 0.585960 0.354780 O\n0.414040 0.768820 0.183048 O\n0.094100 0.694438 0.785211 O\n0.585772 0.230993 0.816952 O\n",
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"formula_full": "Tb5 O9",
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{
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{
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{
"id": "mp-639228",
"created_at": "2022-09-04T14:40:29.408023Z",
"structure_string": "Tb8 Mn12 Si20\n1.0\n10.573674 0.000000 0.000000\n0.000000 10.573674 0.000000\n0.000000 0.000000 5.444905\nTb Mn Si\n8 12 20\ndirect\n0.075088 0.236401 0.000000 Tb\n0.575088 0.263599 0.500000 Tb\n0.736401 0.575088 0.500000 Tb\n0.924912 0.763599 0.000000 Tb\n0.424912 0.736401 0.500000 Tb\n0.236401 0.924912 0.000000 Tb\n0.763599 0.075088 0.000000 Tb\n0.263599 0.424912 0.500000 Tb\n0.878587 0.145945 0.500000 Mn\n0.621413 0.645945 0.000000 Mn\n0.378587 0.354055 0.000000 Mn\n0.145945 0.121413 0.500000 Mn\n0.645945 0.378587 0.000000 Mn\n0.500000 0.000000 0.750000 Mn\n0.354055 0.621413 0.000000 Mn\n0.854055 0.878587 0.500000 Mn\n0.121413 0.854055 0.500000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.000000 0.000000 0.737932 Si\n0.674625 0.825375 0.250000 Si\n0.476729 0.815461 0.000000 Si\n0.815461 0.523271 0.000000 Si\n0.315461 0.976729 0.500000 Si\n0.976729 0.684539 0.500000 Si\n0.184539 0.476729 0.000000 Si\n0.674625 0.825375 0.750000 Si\n0.174625 0.674625 0.250000 Si\n0.023271 0.315461 0.500000 Si\n0.500000 0.500000 0.762068 Si\n0.174625 0.674625 0.750000 Si\n0.325375 0.174625 0.750000 Si\n0.325375 0.174625 0.250000 Si\n0.500000 0.500000 0.237932 Si\n0.523271 0.184539 0.000000 Si\n0.825375 0.325375 0.750000 Si\n0.000000 0.000000 0.262068 Si\n0.684539 0.023271 0.500000 Si\n0.825375 0.325375 0.250000 Si\n",
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{
"id": "mp-605646",
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"structure_string": "Rb2 Ba4 N30\n1.0\n5.706914 0.000000 0.000000\n0.000000 8.791184 0.000000\n0.000000 8.753947 11.876906\nRb Ba N\n2 4 30\ndirect\n0.573218 0.000000 0.750000 Rb\n0.426782 0.000000 0.250000 Rb\n0.996737 0.687434 0.550681 Ba\n0.003263 0.312566 0.449319 Ba\n0.003263 0.687434 0.050681 Ba\n0.996737 0.312566 0.949319 Ba\n0.120518 0.763359 0.824056 N\n0.058676 0.162892 0.769855 N\n0.503755 0.500000 0.750000 N\n0.675294 0.571275 0.948735 N\n0.704124 0.500000 0.250000 N\n0.941324 0.837108 0.230145 N\n0.710869 0.500000 0.750000 N\n0.879482 0.236641 0.175944 N\n0.502992 0.865961 0.498871 N\n0.004209 0.088051 0.364355 N\n0.324706 0.571275 0.448735 N\n0.675294 0.428725 0.551265 N\n0.497008 0.865961 0.998871 N\n0.324706 0.428725 0.051265 N\n0.289131 0.500000 0.250000 N\n0.058676 0.837108 0.730145 N\n0.941324 0.162892 0.269855 N\n0.500000 0.000000 0.500000 N\n0.120518 0.236641 0.675944 N\n0.879482 0.763359 0.324056 N\n0.295876 0.500000 0.750000 N\n0.496245 0.500000 0.250000 N\n0.004209 0.911949 0.135645 N\n0.497008 0.134039 0.501129 N\n0.995791 0.088051 0.864355 N\n0.500000 0.500000 0.000000 N\n0.995791 0.911949 0.635645 N\n0.500000 0.500000 0.500000 N\n0.502992 0.134039 0.001129 N\n0.500000 0.000000 0.000000 N\n",
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]
}