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{
"id": "mp-3887",
"created_at": "2022-09-04T14:46:21.035369Z",
"structure_string": "Li24 Ga8 N16\n1.0\n-4.837709 4.837709 4.837709\n4.837709 -4.837709 4.837709\n4.837709 4.837709 -4.837709\nLi Ga N\n24 8 16\ndirect\n0.738952 0.763119 0.231089 Li\n0.032031 0.507864 0.268911 Li\n0.761048 0.992136 0.024167 Li\n0.268911 0.032031 0.507864 Li\n0.763119 0.231089 0.738952 Li\n0.736881 0.475833 0.467969 Li\n0.475833 0.467969 0.736881 Li\n0.507864 0.268911 0.032031 Li\n0.024167 0.761048 0.992136 Li\n0.992136 0.024167 0.761048 Li\n0.231089 0.738952 0.763119 Li\n0.467969 0.736881 0.475833 Li\n0.261048 0.236881 0.768911 Li\n0.967969 0.492136 0.731089 Li\n0.238952 0.007864 0.975833 Li\n0.731089 0.967969 0.492136 Li\n0.236881 0.768911 0.261048 Li\n0.263119 0.524167 0.532031 Li\n0.524167 0.532031 0.263119 Li\n0.532031 0.263119 0.524167 Li\n0.975833 0.238952 0.007864 Li\n0.007864 0.975833 0.238952 Li\n0.768911 0.261048 0.236881 Li\n0.492136 0.731089 0.967969 Li\n0.500000 0.000000 0.235850 Ga\n0.000000 0.235850 0.500000 Ga\n0.264150 0.264150 0.264150 Ga\n0.235850 0.500000 0.000000 Ga\n0.500000 0.000000 0.764150 Ga\n0.000000 0.764150 0.500000 Ga\n0.735850 0.735850 0.735850 Ga\n0.764150 0.500000 0.000000 Ga\n0.772800 0.522800 0.250000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.477200 0.750000 0.227200 N\n0.227200 0.477200 0.750000 N\n0.250000 0.272800 0.022800 N\n0.272800 0.022800 0.250000 N\n0.977200 0.750000 0.727200 N\n0.250000 0.772800 0.522800 N\n0.727200 0.977200 0.750000 N\n0.750000 0.727200 0.977200 N\n0.750000 0.227200 0.477200 N\n0.522800 0.250000 0.772800 N\n0.022800 0.250000 0.272800 N\n0.500000 0.000000 0.000000 N\n",
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{
"id": "mp-621667",
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"structure_string": "Eu6 Ag4\n1.0\n8.540175 0.000000 0.000000\n0.000000 8.540175 0.000000\n0.000000 0.000000 4.524774\nEu Ag\n6 4\ndirect\n0.669285 0.169285 0.500000 Eu\n0.830715 0.669285 0.500000 Eu\n0.169285 0.330715 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.330715 0.830715 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.877175 0.377175 0.000000 Ag\n0.377175 0.122825 0.000000 Ag\n0.122825 0.622825 0.000000 Ag\n0.622825 0.877175 0.000000 Ag\n",
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"elements": [
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"density": 6.758926330367993,
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"formula_full": "Eu6 Ag4",
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},
{
"id": "mp-30721",
"created_at": "2022-09-04T14:46:21.052954Z",
"structure_string": "Hg10 Pd4\n1.0\n9.951581 0.000000 0.000000\n0.000000 9.951581 0.000000\n0.000000 0.000000 3.001029\nHg Pd\n10 4\ndirect\n0.935989 0.204839 0.000000 Hg\n0.795161 0.935989 0.000000 Hg\n0.295161 0.564011 0.000000 Hg\n0.704839 0.435989 0.000000 Hg\n0.564011 0.704839 0.000000 Hg\n0.435989 0.295161 0.000000 Hg\n0.064011 0.795161 0.000000 Hg\n0.204839 0.064011 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.319841 0.819841 0.500000 Pd\n0.819841 0.680159 0.500000 Pd\n0.180159 0.319841 0.500000 Pd\n0.680159 0.180159 0.500000 Pd\n",
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"formula_full": "Hg10 Pd4",
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{
"id": "mp-759742",
"created_at": "2022-09-04T14:46:20.920455Z",
"structure_string": "Li2 Cu8 P6 O24\n1.0\n3.111051 -7.706890 0.000000\n3.111051 7.706890 0.000000\n0.000000 0.000000 9.946265\nLi Cu P O\n2 8 6 24\ndirect\n0.013264 0.986736 0.255650 Li\n0.986736 0.013264 0.755650 Li\n0.619347 0.380653 0.436192 Cu\n0.055504 0.451155 0.251465 Cu\n0.548845 0.944496 0.251465 Cu\n0.630560 0.369440 0.052767 Cu\n0.380653 0.619347 0.936192 Cu\n0.451155 0.055504 0.751465 Cu\n0.944496 0.548845 0.751465 Cu\n0.369440 0.630560 0.552767 Cu\n0.183192 0.816808 0.466532 P\n0.479839 0.520161 0.205822 P\n0.184841 0.815159 0.033778 P\n0.816808 0.183192 0.966532 P\n0.520161 0.479839 0.705822 P\n0.815159 0.184841 0.533778 P\n0.326983 0.063817 0.424098 O\n0.936183 0.673017 0.424098 O\n0.276749 0.723251 0.392050 O\n0.786686 0.213314 0.380844 O\n0.228013 0.352729 0.258204 O\n0.578530 0.421470 0.243773 O\n0.647271 0.771987 0.258204 O\n0.791629 0.208371 0.120325 O\n0.273755 0.726245 0.117181 O\n0.326588 0.064780 0.069278 O\n0.935220 0.673412 0.069278 O\n0.485960 0.514040 0.048766 O\n0.063817 0.326983 0.924098 O\n0.673017 0.936183 0.924098 O\n0.723251 0.276749 0.892050 O\n0.213314 0.786686 0.880844 O\n0.421470 0.578530 0.743773 O\n0.352729 0.228013 0.758204 O\n0.771987 0.647271 0.758204 O\n0.208371 0.791629 0.620325 O\n0.726245 0.273756 0.617181 O\n0.673412 0.935220 0.569278 O\n0.064780 0.326588 0.569278 O\n0.514040 0.485960 0.548766 O\n",
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"elements": [
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"density": 3.802126056531733,
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"volume": 476.9537993806858,
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"formula_full": "Li2 Cu8 P6 O24",
"formula_reduced": "LiCu4(PO4)3",
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"energy": -264.91667065,
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},
{
"id": "mp-1226076",
"created_at": "2022-09-04T14:46:20.925066Z",
"structure_string": "Co1 Ni1\n1.0\n4.136034 -1.239449 0.000000\n4.136034 1.239449 0.000000\n3.764607 0.000000 2.114413\nCo Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ni\n",
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"formula_full": "Co1 Ni1",
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},
{
"id": "mp-1110893",
"created_at": "2022-09-04T14:46:20.926057Z",
"structure_string": "K2 Na1 Nd1 Cl6\n1.0\n0.000000 5.460416 5.460416\n5.460416 0.000000 5.460416\n5.460416 5.460416 0.000000\nK Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.750838 0.249162 0.249162 Cl\n0.249162 0.249162 0.750838 Cl\n0.249162 0.750838 0.750838 Cl\n0.249162 0.750838 0.249162 Cl\n0.750838 0.249162 0.750838 Cl\n0.750838 0.750838 0.249162 Cl\n",
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"elements": [
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"Nd",
"Cl"
],
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"volume": 325.6170874230586,
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"formula_full": "K2 Na1 Nd1 Cl6",
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{
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"structure_string": "Cu4 Bi3 Pb1 Se4 O4\n1.0\n-2.807677 2.807677 9.297758\n2.807677 -2.807677 9.297758\n2.807677 2.807677 -9.297758\nCu Bi Pb Se O\n4 3 1 4 4\ndirect\n0.499985 0.999506 0.000000 Cu\n0.999506 0.499985 0.000000 Cu\n0.499985 0.499985 0.500480 Cu\n0.999506 0.999506 0.499520 Cu\n0.938008 0.938008 0.000000 Bi\n0.566324 0.066324 0.500000 Bi\n0.066324 0.566324 0.500000 Bi\n0.423931 0.423931 0.000000 Pb\n0.666568 0.666568 0.000000 Se\n0.168036 0.168036 0.000000 Se\n0.330472 0.830472 0.500000 Se\n0.830472 0.330472 0.500000 Se\n0.247008 0.758438 0.000000 O\n0.758438 0.247008 0.000000 O\n0.247008 0.247008 0.488570 O\n0.758438 0.758438 0.511430 O\n",
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{
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{
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"structure_string": "Ba4 Nb2 P4 O18 F2\n1.0\n7.283218 0.000000 0.000000\n0.000000 7.195165 0.000000\n0.000000 0.191612 9.161460\nBa Nb P O F\n4 2 4 18 2\ndirect\n0.636045 0.328966 0.567614 Ba\n0.136045 0.671034 0.432386 Ba\n0.359825 0.671906 0.928171 Ba\n0.859825 0.328094 0.071829 Ba\n0.493774 0.976440 0.248504 Nb\n0.993774 0.023560 0.751496 Nb\n0.644271 0.805000 0.573375 P\n0.144271 0.195000 0.426625 P\n0.356533 0.195793 0.927038 P\n0.856533 0.804207 0.072962 P\n0.281143 0.322726 0.500672 O\n0.781143 0.677274 0.499328 O\n0.718461 0.677293 0.999466 O\n0.218461 0.322707 0.000534 O\n0.566101 0.957981 0.462022 O\n0.066101 0.042019 0.537978 O\n0.435342 0.044676 0.038506 O\n0.935342 0.955324 0.961494 O\n0.740088 0.932304 0.688524 O\n0.240088 0.067696 0.311476 O\n0.261343 0.066868 0.811553 O\n0.761343 0.933132 0.188447 O\n0.516540 0.306504 0.859787 O\n0.016540 0.693496 0.140213 O\n0.484110 0.694074 0.640026 O\n0.984110 0.305926 0.359974 O\n0.419639 0.740153 0.232177 O\n0.919639 0.259847 0.767823 O\n0.584784 0.259902 0.268037 F\n0.084784 0.740098 0.731963 F\n",
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{
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"structure_string": "K2 Mn16 O32\n1.0\n9.993496 0.000000 0.000000\n0.000000 9.993496 0.000000\n0.000000 0.000000 5.897791\nK Mn O\n2 16 32\ndirect\n0.500000 0.000000 0.873517 K\n0.000000 0.500000 0.126483 K\n0.832814 0.148384 0.375072 Mn\n0.834751 0.150183 0.875008 Mn\n0.648384 0.667186 0.375072 Mn\n0.650183 0.665249 0.875008 Mn\n0.349817 0.334751 0.875008 Mn\n0.351616 0.332814 0.375072 Mn\n0.165249 0.849817 0.875008 Mn\n0.167186 0.851616 0.375072 Mn\n0.334751 0.650183 0.124992 Mn\n0.332814 0.648384 0.624928 Mn\n0.150183 0.165249 0.124992 Mn\n0.148384 0.167186 0.624928 Mn\n0.849817 0.834751 0.124992 Mn\n0.851616 0.832814 0.624928 Mn\n0.665249 0.349817 0.124992 Mn\n0.667186 0.351616 0.624928 Mn\n0.042935 0.834822 0.126025 O\n0.043608 0.836219 0.625003 O\n0.334822 0.457065 0.126025 O\n0.336219 0.456392 0.625003 O\n0.665178 0.542935 0.126025 O\n0.663781 0.543608 0.625003 O\n0.957065 0.165178 0.126025 O\n0.956392 0.163781 0.625003 O\n0.542935 0.334822 0.873975 O\n0.543608 0.336219 0.374997 O\n0.834822 0.957065 0.873975 O\n0.836219 0.956392 0.374997 O\n0.163781 0.043608 0.374997 O\n0.165178 0.042935 0.873975 O\n0.456392 0.663781 0.374997 O\n0.457065 0.665178 0.873975 O\n0.203549 0.656374 0.372567 O\n0.203341 0.654762 0.877927 O\n0.154762 0.296659 0.877927 O\n0.156374 0.296451 0.372567 O\n0.796659 0.345238 0.877927 O\n0.796451 0.343626 0.372567 O\n0.843626 0.703549 0.372567 O\n0.845238 0.703341 0.877927 O\n0.703341 0.154762 0.122073 O\n0.703549 0.156374 0.627433 O\n0.654762 0.796659 0.122073 O\n0.656374 0.796451 0.627433 O\n0.296659 0.845238 0.122073 O\n0.296451 0.843626 0.627433 O\n0.345238 0.203341 0.122073 O\n0.343626 0.203549 0.627433 O\n",
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"formula_full": "K2 Mn16 O32",
"formula_reduced": "KMn8O16",
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"updated_at": "2021-11-28T01:37:26.052000Z",
"spacegroup": 85
},
{
"id": "mp-755421",
"created_at": "2022-09-04T14:46:21.261178Z",
"structure_string": "Ca6 Hf1 O8\n1.0\n0.000000 4.801814 4.801814\n4.801814 0.000000 4.801814\n4.801814 4.801814 0.000000\nCa Hf O\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Hf\n0.780313 0.219687 0.219687 O\n0.250000 0.250000 0.250000 O\n0.219687 0.780313 0.219687 O\n0.219687 0.219687 0.780313 O\n0.780313 0.219687 0.780313 O\n0.780313 0.780313 0.219687 O\n0.750000 0.750000 0.750000 O\n0.219687 0.780313 0.780313 O\n",
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"elements": [
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],
"chemical_system": "Ca-Hf-O",
"density": 4.101599664207954,
"density_atomic": 0.06774001101254631,
"volume": 221.4348621411031,
"volume_molar": 8.890079393232785,
"formula_full": "Ca6 Hf1 O8",
"formula_reduced": "Ca6HfO8",
"formula_anonymous": "AB6C8",
"energy": -113.70685096,
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"updated_at": "2021-11-28T01:37:28.280000Z",
"spacegroup": 225
},
{
"id": "mp-1218078",
"created_at": "2022-09-04T14:46:20.937509Z",
"structure_string": "Ta12 Cr6 Fe6 C4\n1.0\n-4.033310 4.047143 5.722063\n4.033310 -4.047143 5.722063\n4.033310 4.047143 -5.722063\nTa Cr Fe C\n12 6 6 4\ndirect\n0.070178 0.570178 0.500000 Ta\n0.680152 0.180152 0.500000 Ta\n0.068993 0.179654 0.499458 Ta\n0.680197 0.569536 0.500542 Ta\n0.680197 0.179654 0.110661 Ta\n0.068993 0.569536 0.889339 Ta\n0.429796 0.429796 0.000000 Ta\n0.819966 0.819966 0.000000 Ta\n0.430024 0.819628 0.000180 Ta\n0.819448 0.429844 0.999820 Ta\n0.819448 0.819628 0.389603 Ta\n0.430024 0.429844 0.610397 Ta\n0.751852 0.000736 0.751116 Cr\n0.249620 0.000736 0.248884 Cr\n0.249586 0.498538 0.248952 Cr\n0.249586 0.000633 0.751048 Cr\n0.142501 0.797935 0.344566 Cr\n0.453369 0.797935 0.655434 Cr\n0.454483 0.110927 0.656444 Fe\n0.454483 0.798040 0.343556 Fe\n0.352703 0.200832 0.151872 Fe\n0.048960 0.200832 0.848128 Fe\n0.048224 0.894954 0.846730 Fe\n0.048224 0.201494 0.153270 Fe\n0.250920 0.499898 0.751022 C\n0.748876 0.499898 0.248978 C\n0.749599 0.000082 0.250483 C\n0.749599 0.499115 0.749517 C\n",
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"volume": 373.61368833760514,
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"formula_full": "Ta12 Cr6 Fe6 C4",
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]
}