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{
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"results": [
{
"id": "mp-1197311",
"created_at": "2022-09-04T14:39:24.729467Z",
"structure_string": "Rb16 Ta12 O46\n1.0\n7.577005 6.268386 0.000000\n-7.577005 6.268386 0.000000\n0.000000 0.155365 14.691219\nRb Ta O\n16 12 46\ndirect\n0.161515 0.838485 0.250000 Rb\n0.838485 0.161515 0.750000 Rb\n0.652014 0.347986 0.250000 Rb\n0.347986 0.652014 0.750000 Rb\n0.037424 0.887270 0.622688 Rb\n0.112730 0.962576 0.877312 Rb\n0.962576 0.112730 0.377312 Rb\n0.887270 0.037424 0.122688 Rb\n0.272609 0.453836 0.318232 Rb\n0.546164 0.727391 0.181768 Rb\n0.727391 0.546164 0.681768 Rb\n0.453836 0.272609 0.818232 Rb\n0.882856 0.575823 0.415130 Rb\n0.424177 0.117144 0.084870 Rb\n0.117144 0.424177 0.584870 Rb\n0.575823 0.882856 0.915130 Rb\n0.200923 0.676021 0.029560 Ta\n0.323979 0.799077 0.470440 Ta\n0.799077 0.323979 0.970440 Ta\n0.676021 0.200923 0.529560 Ta\n0.853765 0.668403 0.027723 Ta\n0.331597 0.146235 0.472277 Ta\n0.146235 0.331597 0.972277 Ta\n0.668403 0.853765 0.527723 Ta\n0.988849 0.439607 0.156981 Ta\n0.560393 0.011151 0.343019 Ta\n0.011151 0.560393 0.843019 Ta\n0.439607 0.988849 0.656981 Ta\n0.188300 0.651879 0.446175 O\n0.348121 0.811700 0.053825 O\n0.811700 0.348121 0.553825 O\n0.651879 0.188300 0.946175 O\n0.795461 0.745914 0.547793 O\n0.254086 0.204539 0.952207 O\n0.204539 0.254086 0.452207 O\n0.745914 0.795461 0.047793 O\n0.972878 0.391789 0.276781 O\n0.608211 0.027122 0.223219 O\n0.027122 0.608211 0.723219 O\n0.391789 0.972878 0.776781 O\n0.043937 0.778387 0.047645 O\n0.221613 0.956063 0.452355 O\n0.956063 0.221613 0.952355 O\n0.778387 0.043937 0.547645 O\n0.155342 0.590532 0.153681 O\n0.409468 0.844658 0.346319 O\n0.844658 0.409468 0.846319 O\n0.590532 0.155342 0.653681 O\n0.715480 0.492889 0.999706 O\n0.507111 0.284520 0.500294 O\n0.284520 0.507111 0.000294 O\n0.492889 0.715480 0.499706 O\n0.865647 0.581641 0.151113 O\n0.418359 0.134353 0.348887 O\n0.134353 0.418359 0.848887 O\n0.581641 0.865647 0.651113 O\n0.826123 0.308165 0.104025 O\n0.691835 0.173877 0.395975 O\n0.173877 0.691835 0.895975 O\n0.308165 0.826123 0.604025 O\n0.106742 0.311054 0.106506 O\n0.688946 0.893258 0.393494 O\n0.893258 0.688946 0.893494 O\n0.311054 0.106742 0.606506 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.472062 0.435507 0.112387 O\n0.564493 0.527938 0.387613 O\n0.527938 0.564493 0.887613 O\n0.435507 0.472062 0.612387 O\n0.873693 0.817656 0.281415 O\n0.182344 0.126307 0.218585 O\n0.126307 0.182344 0.718585 O\n0.817656 0.873693 0.781415 O\n",
"nsites": 74,
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"elements": [
"Rb",
"Ta",
"O"
],
"chemical_system": "O-Rb-Ta",
"density": 5.086593015250438,
"density_atomic": 0.053026209764966345,
"volume": 1395.5362890917152,
"volume_molar": 11.356913471078869,
"formula_full": "Rb16 Ta12 O46",
"formula_reduced": "Rb8Ta6O23",
"formula_anonymous": "A6B8C23",
"energy": -565.50854712,
"energy_per_atom": -7.642007393513514,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -533.90654712,
"band_gap": 0.0750999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.3199477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.670000Z",
"spacegroup": 15
},
{
"id": "mp-1238387",
"created_at": "2022-09-04T14:39:07.824398Z",
"structure_string": "Cd6 P12 H24 O48\n1.0\n6.997280 -7.634851 0.000000\n6.997280 7.634851 0.000000\n-1.333236 0.000000 10.270120\nCd P H O\n6 12 24 48\ndirect\n0.660988 0.279845 0.867038 Cd\n0.867038 0.660988 0.279845 Cd\n0.279845 0.867038 0.660988 Cd\n0.339012 0.720155 0.132962 Cd\n0.132962 0.339012 0.720155 Cd\n0.720155 0.132962 0.339012 Cd\n0.392405 0.021320 0.284052 P\n0.284052 0.392405 0.021320 P\n0.021320 0.284052 0.392405 P\n0.607595 0.978680 0.715948 P\n0.715948 0.607595 0.978680 P\n0.978680 0.715948 0.607595 P\n0.217814 0.109377 0.479779 P\n0.479779 0.217814 0.109377 P\n0.109377 0.479779 0.217814 P\n0.782186 0.890623 0.520221 P\n0.520221 0.782186 0.890623 P\n0.890623 0.520221 0.782186 P\n0.757438 0.326050 0.567486 H\n0.567486 0.757438 0.326050 H\n0.326050 0.567486 0.757438 H\n0.242562 0.673950 0.432514 H\n0.432514 0.242562 0.673950 H\n0.673950 0.432514 0.242562 H\n0.535117 0.609080 0.300136 H\n0.300136 0.535117 0.609080 H\n0.609080 0.300136 0.535117 H\n0.464883 0.390920 0.699864 H\n0.699864 0.464883 0.390920 H\n0.390920 0.699864 0.464883 H\n0.293729 0.068703 0.875809 H\n0.875809 0.293729 0.068703 H\n0.068703 0.875809 0.293729 H\n0.706271 0.931297 0.124191 H\n0.124191 0.706271 0.931297 H\n0.931297 0.124191 0.706271 H\n0.853673 0.953954 0.175754 H\n0.175754 0.853673 0.953954 H\n0.953954 0.175754 0.853673 H\n0.146327 0.046046 0.824246 H\n0.824246 0.146327 0.046046 H\n0.046046 0.824246 0.146327 H\n0.903472 0.251026 0.296180 O\n0.296180 0.903472 0.251026 O\n0.251026 0.296180 0.903472 O\n0.096528 0.748974 0.703820 O\n0.703820 0.096528 0.748974 O\n0.748974 0.703820 0.096528 O\n0.997494 0.670703 0.469298 O\n0.469298 0.997494 0.670703 O\n0.670703 0.469298 0.997494 O\n0.002506 0.329297 0.530702 O\n0.530702 0.002506 0.329297 O\n0.329297 0.530702 0.002506 O\n0.205036 0.597990 0.255475 O\n0.255475 0.205036 0.597990 O\n0.597990 0.255475 0.205036 O\n0.794964 0.402010 0.744525 O\n0.744525 0.794964 0.402010 O\n0.402010 0.744525 0.794964 O\n0.969623 0.498461 0.177962 O\n0.177962 0.969623 0.498461 O\n0.498461 0.177962 0.969623 O\n0.030377 0.501539 0.822038 O\n0.822038 0.030377 0.501539 O\n0.501539 0.822038 0.030377 O\n0.390842 0.338255 0.121411 O\n0.121411 0.390842 0.338255 O\n0.338255 0.121411 0.390842 O\n0.609158 0.661745 0.878589 O\n0.878589 0.609158 0.661745 O\n0.661745 0.878589 0.609158 O\n0.385652 0.102826 0.157587 O\n0.157587 0.385652 0.102826 O\n0.102826 0.157587 0.385652 O\n0.614348 0.897174 0.842413 O\n0.842413 0.614348 0.897174 O\n0.897174 0.842413 0.614348 O\n0.492296 0.690424 0.309401 O\n0.309401 0.492296 0.690424 O\n0.690424 0.309401 0.492296 O\n0.507704 0.309576 0.690599 O\n0.690599 0.507704 0.309576 O\n0.309576 0.690599 0.507704 O\n0.000531 0.151869 0.777162 O\n0.777162 0.000531 0.151869 O\n0.151869 0.777162 0.000531 O\n0.999469 0.848131 0.222838 O\n0.222838 0.999469 0.848131 O\n0.848131 0.222838 0.999469 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-O-P",
"density": 2.781846746361043,
"density_atomic": 0.0820176227007066,
"volume": 1097.3251483821005,
"volume_molar": 7.342496114494328,
"formula_full": "Cd6 P12 H24 O48",
"formula_reduced": "CdP2(HO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -566.89196692,
"energy_per_atom": -6.298799632444444,
"energy_above_hull": null,
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"energy_uncorrected": -533.91596692,
"band_gap": 4.221,
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"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.816000Z",
"spacegroup": 148
},
{
"id": "mp-776829",
"created_at": "2022-09-04T14:39:40.642815Z",
"structure_string": "Li8 Mn7 Cr1 P12 O48\n1.0\n8.563375 0.000000 0.000000\n0.005135 8.798695 0.000000\n0.017312 0.047668 11.971702\nLi Mn Cr P O\n8 7 1 12 48\ndirect\n0.215893 0.721902 0.180784 Li\n0.215274 0.777527 0.819988 Li\n0.284821 0.222203 0.318569 Li\n0.284115 0.279599 0.681085 Li\n0.716753 0.721365 0.320354 Li\n0.716366 0.777182 0.680678 Li\n0.783857 0.222552 0.180839 Li\n0.783880 0.278502 0.819305 Li\n0.246596 0.962623 0.612937 Mn\n0.248704 0.535591 0.385981 Mn\n0.251215 0.036531 0.113405 Mn\n0.250508 0.464603 0.886179 Mn\n0.748021 0.536167 0.114717 Mn\n0.748263 0.963343 0.886640 Mn\n0.751374 0.036631 0.385644 Mn\n0.751792 0.463839 0.616134 Cr\n0.036366 0.247410 0.500157 P\n0.464010 0.750468 0.999836 P\n0.535113 0.249869 0.999991 P\n0.964657 0.748952 0.500578 P\n0.105582 0.394001 0.147169 P\n0.105657 0.105957 0.852034 P\n0.393470 0.608144 0.645839 P\n0.394049 0.894015 0.353048 P\n0.605697 0.105676 0.646307 P\n0.605381 0.394188 0.352649 P\n0.894033 0.605692 0.855268 P\n0.894074 0.894488 0.147135 P\n0.059223 0.642193 0.425146 O\n0.058846 0.857967 0.575875 O\n0.075248 0.897327 0.157078 O\n0.074663 0.604778 0.844015 O\n0.145135 0.157844 0.583514 O\n0.146918 0.333800 0.418892 O\n0.155957 0.438081 0.028953 O\n0.155659 0.061044 0.970427 O\n0.158991 0.232944 0.180591 O\n0.158129 0.265771 0.818245 O\n0.177898 0.515587 0.226698 O\n0.178658 0.983273 0.773098 O\n0.321538 0.015794 0.274075 O\n0.320291 0.488246 0.726238 O\n0.337461 0.771055 0.678034 O\n0.340754 0.732984 0.319853 O\n0.344277 0.562892 0.527822 O\n0.344774 0.938017 0.472254 O\n0.357363 0.836548 0.083315 O\n0.357897 0.666437 0.917092 O\n0.423946 0.102650 0.656478 O\n0.424421 0.396850 0.341282 O\n0.441656 0.141332 0.075288 O\n0.442245 0.357488 0.924427 O\n0.557045 0.643056 0.075954 O\n0.558346 0.858652 0.923813 O\n0.573145 0.606116 0.656946 O\n0.574542 0.895910 0.343069 O\n0.643780 0.335915 0.081591 O\n0.644075 0.161943 0.917255 O\n0.655941 0.061181 0.528420 O\n0.656328 0.437770 0.469653 O\n0.657387 0.233335 0.318799 O\n0.658553 0.267204 0.678945 O\n0.678434 0.515638 0.272191 O\n0.677945 0.984563 0.726817 O\n0.821711 0.015920 0.226429 O\n0.823000 0.485152 0.776174 O\n0.841490 0.733557 0.180986 O\n0.840213 0.768067 0.820534 O\n0.845257 0.565054 0.974273 O\n0.844218 0.938778 0.028331 O\n0.855522 0.661658 0.581729 O\n0.857700 0.836235 0.418718 O\n0.924589 0.103140 0.841851 O\n0.925309 0.395432 0.157934 O\n0.944502 0.140267 0.424290 O\n0.943507 0.355533 0.573353 O\n",
"nsites": 76,
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"elements": [
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"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P",
"density": 3.0038810575320665,
"density_atomic": 0.08425476435320732,
"volume": 902.0261415888336,
"volume_molar": 7.147537360325851,
"formula_full": "Li8 Mn7 Cr1 P12 O48",
"formula_reduced": "Li8Mn7Cr(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -580.5934681299999,
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"updated_at": "2021-11-28T01:34:28.999000Z",
"spacegroup": 1
},
{
"id": "mp-1195700",
"created_at": "2022-09-04T14:41:05.074772Z",
"structure_string": "Na18 Ho6 Si12 O42\n1.0\n4.748760 -8.225094 0.000000\n4.748760 8.225094 0.000000\n0.000000 0.000000 13.889893\nNa Ho Si O\n18 6 12 42\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.317165 0.986491 0.410779 Na\n0.013509 0.330674 0.410779 Na\n0.669326 0.682835 0.410779 Na\n0.682835 0.013509 0.910779 Na\n0.986491 0.669326 0.910779 Na\n0.330674 0.317165 0.910779 Na\n0.682835 0.013509 0.589221 Na\n0.986491 0.669326 0.589221 Na\n0.330674 0.317165 0.589221 Na\n0.317165 0.986491 0.089221 Na\n0.013509 0.330674 0.089221 Na\n0.669326 0.682835 0.089221 Na\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.666667 0.333333 0.518744 Ho\n0.333333 0.666667 0.018744 Ho\n0.333333 0.666667 0.481256 Ho\n0.666667 0.333333 0.981256 Ho\n0.981950 0.653791 0.359322 Si\n0.346209 0.328159 0.359322 Si\n0.671841 0.018050 0.359322 Si\n0.018050 0.346209 0.859322 Si\n0.653791 0.671841 0.859322 Si\n0.328159 0.981950 0.859322 Si\n0.018050 0.346209 0.640678 Si\n0.653791 0.671841 0.640678 Si\n0.328159 0.981950 0.640678 Si\n0.981950 0.653791 0.140678 Si\n0.346209 0.328159 0.140678 Si\n0.671841 0.018050 0.140678 Si\n0.828631 0.558365 0.434008 O\n0.441635 0.270266 0.434008 O\n0.729734 0.171369 0.434008 O\n0.171369 0.441635 0.934008 O\n0.558365 0.729734 0.934008 O\n0.270266 0.828631 0.934008 O\n0.171369 0.441635 0.565992 O\n0.558365 0.729734 0.565992 O\n0.270266 0.828631 0.565992 O\n0.828631 0.558365 0.065992 O\n0.441635 0.270266 0.065992 O\n0.729734 0.171369 0.065992 O\n0.048656 0.849624 0.360289 O\n0.150376 0.199032 0.360289 O\n0.800968 0.951344 0.360289 O\n0.951344 0.150376 0.860289 O\n0.849624 0.800968 0.860289 O\n0.199032 0.048656 0.860289 O\n0.951344 0.150376 0.639711 O\n0.849624 0.800968 0.639711 O\n0.199032 0.048656 0.639711 O\n0.048656 0.849624 0.139711 O\n0.150376 0.199032 0.139711 O\n0.800968 0.951344 0.139711 O\n0.609860 0.485040 0.620576 O\n0.514960 0.124820 0.620576 O\n0.875180 0.390140 0.620576 O\n0.390140 0.514960 0.120576 O\n0.485040 0.875180 0.120576 O\n0.124820 0.609860 0.120576 O\n0.390140 0.514960 0.379424 O\n0.485040 0.875180 0.379424 O\n0.124820 0.609860 0.379424 O\n0.609860 0.485040 0.879424 O\n0.514960 0.124820 0.879424 O\n0.875180 0.390140 0.879424 O\n0.899783 0.581011 0.250000 O\n0.418989 0.318772 0.250000 O\n0.681228 0.100217 0.250000 O\n0.100217 0.418989 0.750000 O\n0.581011 0.681228 0.750000 O\n0.318772 0.899783 0.750000 O\n",
"nsites": 78,
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"elements": [
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"Ho",
"Si",
"O"
],
"chemical_system": "Ho-Na-O-Si",
"density": 3.69188506651011,
"density_atomic": 0.07188604919741176,
"volume": 1085.0505886865233,
"volume_molar": 8.377342790757828,
"formula_full": "Na18 Ho6 Si12 O42",
"formula_reduced": "Na3HoSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -562.82042514,
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"updated_at": "2021-11-28T01:35:14.208000Z",
"spacegroup": 176
},
{
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