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{
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{
"id": "mp-1520577",
"created_at": "2022-09-04T14:39:46.199520Z",
"structure_string": "Sr2 Tb1 W1 O6\n1.0\n-0.000000 -4.213322 -4.213322\n4.213322 -0.000000 -4.213322\n4.213322 -4.213322 0.000000\nSr Tb W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.736164 0.263836 0.263836 O\n0.263836 0.736164 0.736164 O\n0.736164 0.263836 0.736164 O\n0.263836 0.736164 0.263836 O\n0.736164 0.736164 0.263836 O\n0.263836 0.263836 0.736164 O\n",
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"spacegroup": 225
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{
"id": "mp-774414",
"created_at": "2022-09-04T14:40:30.319361Z",
"structure_string": "Ti3 Mn1 P6 O24\n1.0\n7.695170 -4.300476 0.000000\n7.695170 4.300476 0.000000\n5.291832 0.000000 7.050266\nTi Mn P O\n3 1 6 24\ndirect\n0.859660 0.859660 0.859660 Ti\n0.640804 0.640804 0.640804 Ti\n0.359874 0.359874 0.359874 Ti\n0.144706 0.144706 0.144706 Mn\n0.529260 0.968414 0.250471 P\n0.250471 0.529260 0.968414 P\n0.968414 0.250471 0.529260 P\n0.033879 0.757216 0.461730 P\n0.757216 0.461730 0.033879 P\n0.461730 0.033879 0.757216 P\n0.493293 0.862128 0.725243 O\n0.862128 0.725243 0.493293 O\n0.709172 0.939680 0.076765 O\n0.725243 0.493293 0.862128 O\n0.557748 0.788357 0.424760 O\n0.357247 0.991814 0.225092 O\n0.076765 0.709172 0.939680 O\n0.424760 0.557748 0.788357 O\n0.788357 0.424760 0.557748 O\n0.003758 0.783502 0.635402 O\n0.059824 0.930535 0.280135 O\n0.783502 0.635402 0.003758 O\n0.225092 0.357247 0.991814 O\n0.939680 0.076765 0.709172 O\n0.991814 0.225092 0.357247 O\n0.214067 0.582316 0.433040 O\n0.582316 0.433040 0.214067 O\n0.930535 0.280135 0.059824 O\n0.635402 0.003758 0.783502 O\n0.433040 0.214067 0.582316 O\n0.279898 0.500955 0.139258 O\n0.280135 0.059824 0.930535 O\n0.139258 0.279898 0.500955 O\n0.500955 0.139258 0.279898 O\n",
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],
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"volume": 466.6274094225272,
"volume_molar": 8.264988064754732,
"formula_full": "Ti3 Mn1 P6 O24",
"formula_reduced": "Ti3Mn(PO4)6",
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"energy": -275.08709111,
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"updated_at": "2021-11-28T01:35:04.427000Z",
"spacegroup": 146
},
{
"id": "mp-1520883",
"created_at": "2022-09-04T14:39:44.572371Z",
"structure_string": "Sr2 Sm2 Eu2 Sb2 O12\n1.0\n5.867911 -0.003302 0.016430\n0.001644 6.008971 -0.007503\n0.030919 -0.003234 8.394744\nSr Sm Eu Sb O\n2 2 2 2 12\ndirect\n0.512482 0.547291 0.250913 Sr\n0.487518 0.452709 0.749087 Sr\n0.500000 -0.000000 -0.000000 Sm\n-0.000000 0.500000 0.500000 Sm\n0.986677 0.048741 0.248852 Eu\n0.013323 0.951259 0.751148 Eu\n-0.000000 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.183020 0.220358 0.948788 O\n0.314521 0.722609 0.550490 O\n0.816980 0.779642 0.051212 O\n0.685479 0.277391 0.449510 O\n0.276900 0.690454 0.951785 O\n0.221951 0.188539 0.550577 O\n0.723100 0.309546 0.048215 O\n0.778049 0.811461 0.449423 O\n0.402580 0.973037 0.268351 O\n0.090348 0.468342 0.231780 O\n0.597420 0.026963 0.731649 O\n0.909652 0.531658 0.768220 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Eu-O-Sb-Sm-Sr",
"density": 6.818394924795037,
"density_atomic": 0.06756838404018699,
"volume": 295.99642323996966,
"volume_molar": 8.912660626038164,
"formula_full": "Sr2 Sm2 Eu2 Sb2 O12",
"formula_reduced": "SrSmEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -161.81457548,
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"updated_at": "2021-11-28T01:34:32.148000Z",
"spacegroup": 2
},
{
"id": "mp-980648",
"created_at": "2022-09-04T14:48:07.864195Z",
"structure_string": "Tm1 Th1 Ru2\n1.0\n0.000000 3.461774 3.461774\n3.461774 0.000000 3.461774\n3.461774 3.461774 0.000000\nTm Th Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Th\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ru-Th-Tm",
"density": 12.070385216796657,
"density_atomic": 0.048209636874469525,
"volume": 82.97096305486359,
"volume_molar": 12.491570462728703,
"formula_full": "Tm1 Th1 Ru2",
"formula_reduced": "TmThRu2",
"formula_anonymous": "ABC2",
"energy": -32.36283328,
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"updated_at": "2021-11-28T01:38:31.854000Z",
"spacegroup": 225
},
{
"id": "mp-780111",
"created_at": "2022-09-04T14:48:12.709032Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.293822 0.000000 0.000000\n-0.359329 -7.861367 0.000000\n2.355093 2.381713 8.986787\nLi Mn B O\n4 6 6 18\ndirect\n0.547539 0.747982 0.908116 Li\n0.136831 0.893075 0.416911 Li\n0.452461 0.252018 0.091884 Li\n0.863169 0.106925 0.583089 Li\n0.105347 0.700191 0.047347 Mn\n0.775262 0.377642 0.378207 Mn\n0.224738 0.622358 0.621793 Mn\n0.442998 0.028808 0.721570 Mn\n0.894653 0.299809 0.952653 Mn\n0.557002 0.971192 0.278430 Mn\n0.352155 0.415566 0.848798 B\n0.987056 0.917926 0.827914 B\n0.647845 0.584434 0.151202 B\n0.012944 0.082074 0.172086 B\n0.677520 0.752262 0.502782 B\n0.322480 0.247738 0.497218 B\n0.123469 0.460561 0.893004 O\n0.455202 0.511665 0.775446 O\n0.176869 0.390606 0.462820 O\n0.224340 0.860125 0.789939 O\n0.876531 0.539439 0.106996 O\n0.872636 0.833527 0.903604 O\n0.544798 0.488335 0.224554 O\n0.865243 0.062750 0.778696 O\n0.512997 0.728226 0.107323 O\n0.134757 0.937250 0.221304 O\n0.823131 0.609394 0.537180 O\n0.127364 0.166473 0.096396 O\n0.787137 0.863652 0.443022 O\n0.775660 0.139875 0.210061 O\n0.437314 0.785891 0.538407 O\n0.487003 0.271774 0.892677 O\n0.212863 0.136348 0.556978 O\n0.562686 0.214109 0.461593 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.153457183296945,
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"volume": 374.00021701127184,
"volume_molar": 6.6243586797424285,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.0826003,
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"updated_at": "2021-11-28T01:38:30.513000Z",
"spacegroup": 2
},
{
"id": "mp-19000",
"created_at": "2022-09-04T14:45:58.864592Z",
"structure_string": "V2 P2 O10\n1.0\n6.251617 0.000000 0.000000\n0.000000 6.251617 0.000000\n0.000000 0.000000 4.659819\nV P O\n2 2 10\ndirect\n0.500000 0.000000 0.391527 V\n0.000000 0.500000 0.608473 V\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.700238 0.500000 0.696370 O\n0.000000 0.799762 0.696370 O\n0.000000 0.500000 0.264884 O\n0.500000 0.000000 0.735116 O\n0.000000 0.200238 0.696370 O\n0.299762 0.500000 0.696370 O\n0.200238 0.000000 0.303630 O\n0.500000 0.299762 0.303630 O\n0.500000 0.700238 0.303630 O\n0.799762 0.000000 0.303630 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.9526030121905094,
"density_atomic": 0.07687307628232123,
"volume": 182.118378463015,
"volume_molar": 7.833875072051634,
"formula_full": "V2 P2 O10",
"formula_reduced": "VPO5",
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"energy": -113.26929962999998,
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"spacegroup": 129
},
{
"id": "mp-1041443",
"created_at": "2022-09-04T14:46:23.657484Z",
"structure_string": "Cr8 O18\n1.0\n8.438710 0.000000 0.000000\n0.000000 8.438710 0.000000\n0.000000 0.000000 5.362965\nCr O\n8 18\ndirect\n0.716385 0.407389 0.389966 Cr\n0.407389 0.283615 0.610034 Cr\n0.907389 0.783615 0.389966 Cr\n0.216385 0.907389 0.610034 Cr\n0.283615 0.592611 0.389966 Cr\n0.092611 0.216385 0.389966 Cr\n0.783615 0.092611 0.610034 Cr\n0.592611 0.716385 0.610034 Cr\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.581501 0.728703 0.907883 O\n0.771297 0.081501 0.907883 O\n0.228703 0.918499 0.907883 O\n0.418499 0.271297 0.907883 O\n0.918499 0.771297 0.092117 O\n0.728703 0.418499 0.092117 O\n0.271297 0.581501 0.092117 O\n0.081501 0.228703 0.092117 O\n0.217550 0.391510 0.511177 O\n0.108490 0.717550 0.511177 O\n0.891510 0.282450 0.511177 O\n0.782450 0.608490 0.511177 O\n0.717550 0.891510 0.488823 O\n0.391510 0.782450 0.488823 O\n0.608490 0.217550 0.488823 O\n0.282450 0.108490 0.488823 O\n",
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"formula_full": "Cr8 O18",
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"updated_at": "2021-11-28T01:37:31.777000Z",
"spacegroup": 85
},
{
"id": "mp-1246919",
"created_at": "2022-09-04T14:40:12.943520Z",
"structure_string": "Mn10 Ge4 N12\n1.0\n6.613102 1.268137 0.660239\n-2.587094 4.129321 0.000000\n-1.161053 -0.727421 9.317421\nMn Ge N\n10 4 12\ndirect\n0.029728 0.755207 0.992532 Mn\n0.970272 0.725479 0.507468 Mn\n0.970272 0.244793 0.007468 Mn\n0.029728 0.274521 0.492532 Mn\n0.214019 0.991445 0.720102 Mn\n0.785981 0.777425 0.779898 Mn\n0.785981 0.008555 0.279898 Mn\n0.214019 0.222575 0.220102 Mn\n0.000000 0.373759 0.750000 Mn\n0.000000 0.626241 0.250000 Mn\n0.506970 0.793035 0.595373 Ge\n0.493030 0.286065 0.904627 Ge\n0.493030 0.206965 0.404627 Ge\n0.506970 0.713935 0.095373 Ge\n0.920818 0.004788 0.628003 N\n0.079182 0.083970 0.871997 N\n0.079182 0.995212 0.371997 N\n0.920818 0.916030 0.128003 N\n0.177686 0.616686 0.610149 N\n0.822314 0.439001 0.889851 N\n0.822314 0.383314 0.389851 N\n0.177686 0.560999 0.110149 N\n0.459907 0.170302 0.607036 N\n0.540093 0.710394 0.892964 N\n0.540093 0.829698 0.392964 N\n0.459907 0.289606 0.107036 N\n",
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],
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"density": 5.7836303892720835,
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"volume": 289.4130310396628,
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"formula_full": "Mn10 Ge4 N12",
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{
"id": "mp-780149",
"created_at": "2022-09-04T14:41:53.465450Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.258807 0.000000 0.000000\n2.621581 5.547025 0.000000\n-0.170184 -0.936468 -12.828559\nLi Mn B O\n4 6 6 18\ndirect\n0.035029 0.892142 0.078613 Li\n0.964971 0.107858 0.921387 Li\n0.711881 0.243483 0.405029 Li\n0.288119 0.756517 0.594971 Li\n0.539807 0.952065 0.201671 Mn\n0.129947 0.393832 0.143832 Mn\n0.460193 0.047935 0.798329 Mn\n0.870053 0.606168 0.856168 Mn\n0.210727 0.278299 0.537259 Mn\n0.789273 0.721701 0.462741 Mn\n0.106724 0.062594 0.310635 B\n0.546536 0.245013 0.022543 B\n0.893276 0.937406 0.689365 B\n0.453464 0.754987 0.977457 B\n0.767862 0.382017 0.639203 B\n0.232138 0.617983 0.360797 B\n0.378726 0.086138 0.316058 O\n0.972632 0.038097 0.214583 O\n0.383951 0.642357 0.266547 O\n0.684957 0.239706 0.114163 O\n0.276435 0.222571 0.021963 O\n0.694933 0.261031 0.929290 O\n0.027368 0.961903 0.785417 O\n0.305067 0.738969 0.070710 O\n0.621274 0.913862 0.683942 O\n0.723565 0.777429 0.978037 O\n0.033082 0.924253 0.598320 O\n0.315043 0.760294 0.885837 O\n0.616049 0.357643 0.733453 O\n0.046737 0.440831 0.645714 O\n0.634074 0.365856 0.544672 O\n0.966918 0.075747 0.401680 O\n0.365926 0.634144 0.455328 O\n0.953263 0.559169 0.354286 O\n",
"nsites": 34,
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],
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"density": 3.151617921316787,
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"formula_full": "Li4 Mn6 B6 O18",
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},
{
"id": "mp-756949",
"created_at": "2022-09-04T14:43:55.404534Z",
"structure_string": "Tm4 Ge2 O10\n1.0\n2.583351 5.778139 0.000000\n-2.583351 5.778139 0.000000\n0.000000 3.024115 6.724006\nTm Ge O\n4 2 10\ndirect\n0.369765 0.344055 0.266258 Tm\n0.344055 0.369765 0.766258 Tm\n0.655945 0.630235 0.233742 Tm\n0.630235 0.655945 0.733742 Tm\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.234748 0.612496 0.465644 O\n0.612496 0.234748 0.965644 O\n0.984940 0.681033 0.133829 O\n0.318967 0.015060 0.366171 O\n0.681033 0.984940 0.633829 O\n0.015060 0.318967 0.866171 O\n0.387504 0.765252 0.034356 O\n0.834651 0.165349 0.250000 O\n0.765252 0.387504 0.534356 O\n0.165349 0.834651 0.750000 O\n",
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"elements": [
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],
"chemical_system": "Ge-O-Tm",
"density": 8.11509134877707,
"density_atomic": 0.07970590400323369,
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"formula_full": "Tm4 Ge2 O10",
"formula_reduced": "Tm2GeO5",
"formula_anonymous": "AB2C5",
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"formation_energy": null,
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"energy_uncorrected": -122.57738805,
"band_gap": 3.3514,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.197000Z",
"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:47:57.350927Z",
"structure_string": "Hf6 Si6 Ni4\n1.0\n1.932070 -4.924908 0.000000\n1.932070 4.924908 0.000000\n0.000000 0.000000 12.905553\nHf Si Ni\n6 6 4\ndirect\n0.134438 0.865562 0.250000 Hf\n0.865562 0.134438 0.750000 Hf\n0.573204 0.426796 0.617586 Hf\n0.426796 0.573204 0.382414 Hf\n0.426796 0.573204 0.117586 Hf\n0.573204 0.426796 0.882414 Hf\n0.841232 0.158768 0.250000 Si\n0.158768 0.841232 0.750000 Si\n0.888057 0.111943 0.540699 Si\n0.111943 0.888057 0.459301 Si\n0.111943 0.888057 0.040699 Si\n0.888057 0.111943 0.959301 Si\n0.281800 0.718200 0.910774 Ni\n0.718200 0.281800 0.089226 Ni\n0.718200 0.281800 0.410774 Ni\n0.281800 0.718200 0.589226 Ni\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Hf-Ni-Si",
"density": 9.967488586089802,
"density_atomic": 0.06514669515242201,
"volume": 245.59956514394509,
"volume_molar": 9.243969699322669,
"formula_full": "Hf6 Si6 Ni4",
"formula_reduced": "Hf3Si3Ni2",
"formula_anonymous": "A2B3C3",
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"updated_at": "2021-11-28T01:38:16.867000Z",
"spacegroup": 63
},
{
"id": "mp-1277516",
"created_at": "2022-09-04T14:39:39.618628Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n-3.977366 3.963750 0.000418\n-3.971300 -3.957631 0.002999\n-3.977300 -0.000474 7.656256\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.999880 0.004060 0.993750 Ba\n0.503081 0.500097 0.993533 Ba\n0.246225 0.248564 0.505808 Y\n0.747736 0.744613 0.507070 Y\n0.369599 0.869659 0.260597 Mn\n0.862553 0.362886 0.274253 Mn\n0.125683 0.625951 0.749907 Co\n0.628096 0.128859 0.735296 Co\n0.504177 0.003075 0.995649 O\n0.003959 0.506258 0.992550 O\n0.404096 0.903776 0.681890 O\n0.915500 0.414104 0.684957 O\n0.914237 0.905101 0.682355 O\n0.404561 0.411306 0.684887 O\n0.601065 0.101626 0.312095 O\n0.085063 0.585389 0.314588 O\n0.085585 0.099864 0.314167 O\n0.598901 0.584808 0.316645 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.789600775078098,
"density_atomic": 0.074694430670001,
"volume": 240.98182205208525,
"volume_molar": 8.062369183327386,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.62679834,
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"updated_at": "2021-11-28T01:34:36.773000Z",
"spacegroup": 107
}
]
}