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{
"id": "mp-973372",
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"structure_string": "Mg1 In5\n1.0\n1.680557 -2.910810 0.000000\n1.680557 2.910810 0.000000\n0.000000 0.000000 16.410649\nMg In\n1 5\ndirect\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.656724 In\n0.666667 0.333333 0.827177 In\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.172823 In\n0.000000 0.000000 0.343276 In\n",
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{
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"structure_string": "Cr20 O48\n1.0\n8.393525 0.000000 0.000000\n0.000000 8.433685 0.000000\n0.000000 0.000000 12.272543\nCr O\n20 48\ndirect\n0.890490 0.748056 0.413416 Cr\n0.390490 0.751944 0.086584 Cr\n0.609510 0.748056 0.586584 Cr\n0.109510 0.751944 0.913416 Cr\n0.109510 0.251944 0.586584 Cr\n0.609510 0.248056 0.913416 Cr\n0.390490 0.251944 0.413416 Cr\n0.890490 0.248056 0.086584 Cr\n0.528582 0.610106 0.328503 Cr\n0.028582 0.889894 0.171497 Cr\n0.971418 0.610106 0.671497 Cr\n0.471418 0.889894 0.828503 Cr\n0.471418 0.389894 0.671497 Cr\n0.971418 0.110106 0.828503 Cr\n0.028582 0.389894 0.328503 Cr\n0.528582 0.110106 0.171497 Cr\n0.750000 0.102804 0.500000 Cr\n0.250000 0.397196 0.000000 Cr\n0.250000 0.897196 0.500000 Cr\n0.750000 0.602804 0.000000 Cr\n0.643752 0.008633 0.245640 O\n0.143752 0.491367 0.254360 O\n0.856248 0.008633 0.754360 O\n0.356248 0.491367 0.745640 O\n0.356248 0.991367 0.754360 O\n0.856248 0.508633 0.745640 O\n0.143752 0.991367 0.245640 O\n0.643752 0.508633 0.254360 O\n0.623726 0.219822 0.430952 O\n0.123726 0.280178 0.069048 O\n0.876274 0.219822 0.569048 O\n0.376274 0.280178 0.930952 O\n0.376274 0.780178 0.569048 O\n0.876274 0.719822 0.930952 O\n0.123726 0.780178 0.430952 O\n0.623726 0.719822 0.069048 O\n0.145119 0.015682 0.580253 O\n0.854881 0.984318 0.419747 O\n0.645119 0.984318 0.580253 O\n0.145119 0.515682 0.919747 O\n0.915644 0.273566 0.247913 O\n0.415644 0.226434 0.252087 O\n0.584356 0.273566 0.752087 O\n0.084356 0.226434 0.747913 O\n0.084356 0.726434 0.752087 O\n0.584356 0.773566 0.747913 O\n0.415644 0.726434 0.247913 O\n0.915644 0.773566 0.252087 O\n0.647321 0.222001 0.079032 O\n0.147321 0.277999 0.420968 O\n0.852679 0.222001 0.920968 O\n0.352679 0.277999 0.579032 O\n0.352679 0.777999 0.920968 O\n0.852679 0.722001 0.579032 O\n0.147321 0.777999 0.079032 O\n0.647321 0.722001 0.420968 O\n0.912738 0.014926 0.101182 O\n0.412738 0.485074 0.398818 O\n0.587262 0.014926 0.898818 O\n0.087262 0.485074 0.601182 O\n0.087262 0.985074 0.898818 O\n0.587262 0.514926 0.601182 O\n0.412738 0.985074 0.101182 O\n0.912738 0.514926 0.398818 O\n0.854881 0.484318 0.080253 O\n0.354881 0.015682 0.419747 O\n0.645119 0.484318 0.919747 O\n0.354881 0.515682 0.080253 O\n",
"nsites": 68,
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"elements": [
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"chemical_system": "Cr-O",
"density": 3.455616523653627,
"density_atomic": 0.07827310930284263,
"volume": 868.7530188292961,
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"formula_full": "Cr20 O48",
"formula_reduced": "Cr5O12",
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"updated_at": "2021-11-28T01:34:53.289000Z",
"spacegroup": 60
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{
"id": "mp-1094613",
"created_at": "2022-09-04T14:40:16.259817Z",
"structure_string": "Mg4 Ga2\n1.0\n1.511741 -7.844731 0.000000\n1.511741 7.844731 0.000000\n0.000000 0.000000 5.322921\nMg Ga\n4 2\ndirect\n0.619875 0.380125 0.250000 Mg\n0.940144 0.059856 0.250000 Mg\n0.059856 0.940144 0.750000 Mg\n0.380125 0.619875 0.750000 Mg\n0.276549 0.723451 0.250000 Ga\n0.723451 0.276549 0.750000 Ga\n",
"nsites": 6,
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"formula_full": "Mg4 Ga2",
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"updated_at": "2021-11-28T01:34:53.290000Z",
"spacegroup": 63
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{
"id": "mp-859785",
"created_at": "2022-09-04T14:40:25.784590Z",
"structure_string": "Li6 Ni4 O2 F10\n1.0\n0.000000 4.177371 8.784666\n2.952464 0.000000 8.784666\n2.952464 4.177371 0.000000\nLi Ni O F\n6 4 2 10\ndirect\n0.573158 0.573158 0.926842 Li\n0.170289 0.170289 0.829711 Li\n0.926842 0.926842 0.573158 Li\n0.500000 0.500000 0.500000 Li\n0.829711 0.829711 0.170289 Li\n0.250000 0.250000 0.250000 Li\n0.671888 0.671888 0.328112 Ni\n0.000000 0.000000 0.000000 Ni\n0.328112 0.328112 0.671888 Ni\n0.750000 0.750000 0.750000 Ni\n0.991419 0.508581 0.991419 O\n0.508581 0.991419 0.508581 O\n0.350046 0.812039 0.681498 F\n0.910475 0.423941 0.583009 F\n0.423941 0.910475 0.082575 F\n0.681498 0.156417 0.350046 F\n0.236261 0.763739 0.236261 F\n0.812039 0.350046 0.156417 F\n0.156417 0.681498 0.812039 F\n0.763739 0.236261 0.763739 F\n0.583009 0.082575 0.910475 F\n0.082575 0.583009 0.423941 F\n",
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"elements": [
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"density": 3.8193225969900664,
"density_atomic": 0.10152658374009924,
"volume": 216.6920149339253,
"volume_molar": 5.931590070455092,
"formula_full": "Li6 Ni4 O2 F10",
"formula_reduced": "Li3Ni2OF5",
"formula_anonymous": "AB2C3D5",
"energy": -118.3558353,
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{
"id": "mp-1206377",
"created_at": "2022-09-04T14:40:32.899399Z",
"structure_string": "Ni1 N2 F4\n1.0\n-1.895535 1.895535 6.933351\n1.895535 -1.895535 6.933351\n1.895535 1.895535 -6.933351\nNi N F\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.333353 0.333353 0.000000 N\n0.666647 0.666647 0.000000 N\n0.132123 0.132123 0.000000 F\n0.867877 0.867877 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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"elements": [
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"density": 2.711258698802958,
"density_atomic": 0.0702475603591451,
"volume": 99.64758867371417,
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"formula_full": "Ni1 N2 F4",
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{
"id": "mp-674322",
"created_at": "2022-09-04T14:40:15.178048Z",
"structure_string": "Co4 I8 O24\n1.0\n5.453934 0.000000 0.000000\n-0.003142 10.870494 0.000000\n-0.004295 -5.330280 9.518476\nCo I O\n4 8 24\ndirect\n0.570924 0.509425 0.505193 Co\n0.571381 0.005123 0.002059 Co\n0.071800 0.994044 0.493995 Co\n0.071853 0.490872 0.998386 Co\n0.962948 0.835413 0.683938 I\n0.963242 0.332156 0.186340 I\n0.463177 0.666865 0.315854 I\n0.995008 0.836680 0.150895 I\n0.463785 0.165688 0.814241 I\n0.493088 0.659931 0.846810 I\n0.991321 0.338738 0.654364 I\n0.493670 0.163807 0.346945 I\n0.779468 0.977085 0.823923 O\n0.785312 0.679100 0.655563 O\n0.362489 0.649008 0.467084 O\n0.862551 0.855806 0.534220 O\n0.787221 0.475457 0.327964 O\n0.781453 0.175959 0.156618 O\n0.285212 0.822602 0.342386 O\n0.282565 0.522441 0.176865 O\n0.359236 0.141348 0.960984 O\n0.859300 0.353674 0.037796 O\n0.849400 0.957426 0.320014 O\n0.867541 0.670496 0.128451 O\n0.282002 0.322006 0.845252 O\n0.284916 0.024818 0.671291 O\n0.282417 0.635413 0.966288 O\n0.780607 0.857764 0.030567 O\n0.845621 0.454652 0.825561 O\n0.859743 0.170507 0.623217 O\n0.362837 0.827082 0.873856 O\n0.345069 0.542627 0.676947 O\n0.277747 0.140385 0.464854 O\n0.779215 0.366216 0.537873 O\n0.364928 0.330966 0.373000 O\n0.349003 0.044221 0.176607 O\n",
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"density": 4.810919553446209,
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"volume": 564.3214756365311,
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"formula_full": "Co4 I8 O24",
"formula_reduced": "Co(IO3)2",
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"energy": -186.38431331,
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"spacegroup": 1
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{
"id": "mp-755713",
"created_at": "2022-09-04T14:40:08.936981Z",
"structure_string": "Tb2 Sb1 O2\n1.0\n-1.938455 1.938455 6.704173\n1.938455 -1.938455 6.704173\n1.938455 1.938455 -6.704173\nTb Sb O\n2 1 2\ndirect\n0.334439 0.334439 0.000000 Tb\n0.665561 0.665561 0.000000 Tb\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
"id": "mp-1234173",
"created_at": "2022-09-04T14:40:33.480235Z",
"structure_string": "Mg1 Tl4 V4 Te4 O20\n1.0\n7.235187 -0.014280 0.057542\n-0.015978 7.829064 0.169138\n0.071113 0.185075 9.179891\nMg Tl V Te O\n1 4 4 4 20\ndirect\n0.083698 0.018672 0.102372 Mg\n0.927759 0.865853 0.825282 Tl\n0.473939 0.904745 0.610039 Tl\n0.509237 0.395251 0.420933 Tl\n0.012895 0.435372 0.110206 Tl\n0.301882 0.780571 0.248136 V\n0.195499 0.295449 0.770145 V\n0.801086 0.792963 0.251185 V\n0.705936 0.283207 0.755858 V\n0.984692 0.106924 0.474160 Te\n0.011805 0.599783 0.531241 Te\n0.520519 0.599331 0.979448 Te\n0.500835 0.097799 0.039317 Te\n0.954481 0.231356 0.826598 O\n0.135426 0.021606 0.624401 O\n0.059300 0.760897 0.162974 O\n0.866085 0.552686 0.366853 O\n0.260614 0.000798 0.276131 O\n0.571786 0.784745 0.309957 O\n0.902027 0.866883 0.434454 O\n0.210521 0.494418 0.831830 O\n0.422341 0.255682 0.702645 O\n0.609345 0.360783 0.959949 O\n0.253054 0.154832 0.959681 O\n0.374986 0.548147 0.150003 O\n0.745131 0.658994 0.080255 O\n0.401970 0.858545 0.044744 O\n0.758203 0.143222 0.581084 O\n0.726196 0.487281 0.681784 O\n0.629771 0.049007 0.865222 O\n0.817549 0.001198 0.168456 O\n0.243257 0.654311 0.429590 O\n0.099603 0.361686 0.567925 O\n",
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"density": 5.993782817483048,
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"formula_full": "Mg1 Tl4 V4 Te4 O20",
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"spacegroup": 1
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{
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