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{
"id": "mp-1041866",
"created_at": "2022-09-04T14:48:01.312539Z",
"structure_string": "Mg8 V8 Si16 O48\n1.0\n5.277288 0.000000 0.000000\n0.000000 8.953282 0.000000\n0.000000 0.000000 18.685969\nMg V Si O\n8 8 16 48\ndirect\n0.628005 0.152760 0.376106 Mg\n0.371995 0.847240 0.623894 Mg\n0.628005 0.652760 0.123894 Mg\n0.128005 0.847240 0.123894 Mg\n0.871995 0.152760 0.876106 Mg\n0.371995 0.347240 0.876106 Mg\n0.128005 0.347240 0.376106 Mg\n0.871995 0.652760 0.623894 Mg\n0.357007 0.977818 0.877824 V\n0.642993 0.022182 0.122176 V\n0.857007 0.022182 0.622176 V\n0.142993 0.977818 0.377824 V\n0.357007 0.477818 0.622176 V\n0.642993 0.522182 0.377824 V\n0.857007 0.522182 0.877824 V\n0.142993 0.477818 0.122176 V\n0.552344 0.658207 0.768923 Si\n0.701103 0.837594 0.475504 Si\n0.798897 0.837594 0.975504 Si\n0.947656 0.158207 0.231077 Si\n0.052344 0.341793 0.731077 Si\n0.447656 0.841793 0.268923 Si\n0.201103 0.662406 0.475504 Si\n0.701103 0.337594 0.024496 Si\n0.798897 0.337594 0.524496 Si\n0.947656 0.658207 0.268923 Si\n0.447656 0.341793 0.231077 Si\n0.552344 0.158207 0.731077 Si\n0.298897 0.162406 0.524496 Si\n0.052344 0.841793 0.768923 Si\n0.298897 0.662406 0.975504 Si\n0.201103 0.162406 0.024496 Si\n0.961602 0.499928 0.308967 O\n0.292297 0.012186 0.063491 O\n0.038398 0.500072 0.691033 O\n0.704333 0.335794 0.936996 O\n0.204333 0.164206 0.936996 O\n0.901673 0.201313 0.052170 O\n0.959841 0.659832 0.181962 O\n0.040159 0.840168 0.681962 O\n0.704333 0.835794 0.563004 O\n0.959841 0.159832 0.318038 O\n0.461602 0.500072 0.191033 O\n0.795667 0.335794 0.436996 O\n0.707703 0.987814 0.936509 O\n0.459841 0.840168 0.181962 O\n0.538398 0.999928 0.691033 O\n0.292297 0.512186 0.436509 O\n0.461602 0.000072 0.308967 O\n0.166951 0.776954 0.299587 O\n0.333049 0.776954 0.799587 O\n0.598327 0.701313 0.947830 O\n0.795667 0.835794 0.063004 O\n0.540159 0.659832 0.681962 O\n0.792297 0.487814 0.063491 O\n0.166951 0.276954 0.200413 O\n0.295667 0.164206 0.436996 O\n0.540159 0.159832 0.818038 O\n0.707703 0.487814 0.563491 O\n0.204333 0.664206 0.563004 O\n0.207703 0.512186 0.936509 O\n0.666951 0.723046 0.299587 O\n0.038398 0.000072 0.808967 O\n0.833049 0.723046 0.799587 O\n0.833049 0.223046 0.700413 O\n0.792297 0.987814 0.436509 O\n0.295667 0.664206 0.063004 O\n0.207703 0.012186 0.563491 O\n0.333049 0.276954 0.700413 O\n0.098327 0.798687 0.947830 O\n0.401673 0.798687 0.447830 O\n0.666951 0.223046 0.200413 O\n0.401673 0.298687 0.052170 O\n0.598327 0.201313 0.552170 O\n0.098327 0.298687 0.552170 O\n0.459841 0.340168 0.318038 O\n0.538398 0.499928 0.808967 O\n0.901673 0.701313 0.447830 O\n0.040159 0.340168 0.818038 O\n0.961602 0.999928 0.191033 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"V",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-V",
"density": 3.4217431551616646,
"density_atomic": 0.09061107932308068,
"volume": 882.8942398396329,
"volume_molar": 6.646141735634337,
"formula_full": "Mg8 V8 Si16 O48",
"formula_reduced": "MgV(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -650.8353070200001,
"energy_per_atom": -8.13544133775,
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"energy_uncorrected": -604.25930702,
"band_gap": 2.3313,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.054000Z",
"spacegroup": 61
},
{
"id": "mp-28904",
"created_at": "2022-09-04T14:48:01.987605Z",
"structure_string": "Na4 Te8 O18\n1.0\n7.006831 -0.062277 -0.058723\n2.583771 6.546292 2.577505\n-0.109550 -0.068556 10.774078\nNa Te O\n4 8 18\ndirect\n0.017217 0.179005 0.365847 Na\n0.982783 0.820995 0.634153 Na\n0.520404 0.219043 0.514343 Na\n0.479596 0.780957 0.485657 Na\n0.976844 0.322938 0.671107 Te\n0.023156 0.677062 0.328893 Te\n0.475161 0.210483 0.198670 Te\n0.524839 0.789517 0.801330 Te\n0.540531 0.629747 0.218503 Te\n0.459469 0.370253 0.781497 Te\n0.992040 0.286896 0.005762 Te\n0.007960 0.713104 0.994238 Te\n0.040461 0.156215 0.859604 O\n0.959539 0.843785 0.140396 O\n0.964971 0.875291 0.402576 O\n0.035029 0.124709 0.597424 O\n0.281836 0.144350 0.092268 O\n0.718164 0.855650 0.907732 O\n0.660132 0.332336 0.664938 O\n0.339868 0.667664 0.335062 O\n0.939167 0.493606 0.115471 O\n0.060833 0.506394 0.884529 O\n0.359575 0.143965 0.353751 O\n0.640425 0.856035 0.646249 O\n0.333159 0.503103 0.116395 O\n0.666841 0.496897 0.883605 O\n0.340237 0.659634 0.697977 O\n0.659763 0.340366 0.302023 O\n0.717798 0.682634 0.335473 O\n0.282202 0.317366 0.664527 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Te",
"O"
],
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"density": 4.6786508723805715,
"density_atomic": 0.06034380607207921,
"volume": 497.1512728939525,
"volume_molar": 9.979716481268516,
"formula_full": "Na4 Te8 O18",
"formula_reduced": "Na2Te4O9",
"formula_anonymous": "A2B4C9",
"energy": -169.20504986,
"energy_per_atom": -5.640168328666666,
"energy_above_hull": null,
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"energy_uncorrected": -156.83904986,
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"updated_at": "2021-11-28T01:38:27.060000Z",
"spacegroup": 2
},
{
"id": "mp-1236521",
"created_at": "2022-09-04T14:47:58.398916Z",
"structure_string": "Li1 Ti1 H6 O2 F6\n1.0\n-0.110044 -0.063534 -6.187124\n-2.692798 -4.769828 -0.107548\n-2.784393 4.822710 0.000000\nLi Ti H O F\n1 1 6 2 6\ndirect\n0.000000 0.000000 0.536616 Li\n0.000000 0.000000 0.016729 Ti\n0.680105 0.765682 0.300535 H\n0.710461 0.413487 0.120038 H\n0.289539 0.586513 0.706552 H\n0.729253 0.602423 0.482465 H\n0.270747 0.397577 0.880042 H\n0.319895 0.234318 0.534852 H\n0.656261 0.587826 0.309036 O\n0.343739 0.412174 0.721212 O\n0.850279 0.655910 0.747622 F\n0.786350 0.019589 0.295384 F\n0.213649 0.980411 0.275796 F\n0.791008 0.169299 0.855116 F\n0.208991 0.830701 0.685817 F\n0.149720 0.344090 0.091712 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Ti",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-Ti",
"density": 2.114399471005726,
"density_atomic": 0.09849477557944625,
"volume": 162.44516428279326,
"volume_molar": 6.114172781826909,
"formula_full": "Li1 Ti1 H6 O2 F6",
"formula_reduced": "LiTiH6(OF3)2",
"formula_anonymous": "ABC2D6E6",
"energy": -86.13782535,
"energy_per_atom": -5.383614084375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.061000Z",
"spacegroup": 5
},
{
"id": "mp-1175183",
"created_at": "2022-09-04T14:48:07.541146Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.920858 -0.163027 0.304178\n-0.724487 -7.320843 7.307068\n-2.087211 7.133448 3.015529\nLi Mn Co O\n14 8 2 24\ndirect\n0.750885 0.165758 0.832543 Li\n0.249175 0.167538 0.834077 Li\n0.889535 0.089666 0.441795 Li\n0.389938 0.088582 0.441232 Li\n0.610040 0.244806 0.225455 Li\n0.110497 0.243696 0.224885 Li\n0.877812 0.408330 0.082493 Li\n0.386665 0.405451 0.083900 Li\n0.613385 0.927860 0.582732 Li\n0.122233 0.924996 0.584138 Li\n0.884899 0.752161 0.758421 Li\n0.371742 0.751862 0.752495 Li\n0.628258 0.581543 0.914193 Li\n0.115129 0.581240 0.908259 Li\n0.743734 0.830236 0.165692 Mn\n0.246996 0.831360 0.167899 Mn\n0.256243 0.503091 0.500977 Mn\n0.752943 0.501942 0.498791 Mn\n0.989751 0.005114 0.995670 Mn\n0.489467 0.004947 0.994882 Mn\n0.010214 0.328272 0.671025 Mn\n0.510504 0.328370 0.671799 Mn\n0.500006 0.666650 0.333328 Co\n0.999997 0.666643 0.333333 Co\n0.173683 0.029411 0.179340 O\n0.674882 0.028420 0.179121 O\n0.826305 0.303909 0.487324 O\n0.325105 0.304909 0.487550 O\n0.692124 0.369132 0.847957 O\n0.191336 0.370546 0.848032 O\n0.307856 0.964206 0.818714 O\n0.808661 0.962799 0.818639 O\n0.684367 0.697058 0.510811 O\n0.201665 0.699354 0.531200 O\n0.798330 0.633964 0.135471 O\n0.315623 0.636253 0.155855 O\n0.454072 0.866468 0.369925 O\n0.957110 0.862504 0.370024 O\n0.545924 0.466846 0.296736 O\n0.042878 0.470815 0.296637 O\n0.932895 0.194281 0.043864 O\n0.433255 0.194351 0.043741 O\n0.067126 0.139103 0.622810 O\n0.566792 0.138912 0.622898 O\n0.960433 0.532852 0.698696 O\n0.463816 0.531635 0.700826 O\n0.536163 0.801663 0.965844 O\n0.039550 0.800497 0.967972 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9622032696613085,
"density_atomic": 0.11028328630532239,
"volume": 435.2427426501478,
"volume_molar": 5.460610543765928,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.20505622,
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"updated_at": "2021-11-28T01:38:27.062000Z",
"spacegroup": 2
},
{
"id": "mp-27772",
"created_at": "2022-09-04T14:48:13.139697Z",
"structure_string": "Nb6 I16\n1.0\n15.082091 -3.854081 0.000000\n15.082091 3.854081 0.000000\n14.097218 0.000000 6.602412\nNb I\n6 16\ndirect\n0.153320 0.546602 0.546602 Nb\n0.846680 0.453398 0.453398 Nb\n0.546602 0.153320 0.546602 Nb\n0.453398 0.453398 0.846680 Nb\n0.453398 0.846680 0.453398 Nb\n0.546602 0.546602 0.153320 Nb\n0.211595 0.706981 0.706981 I\n0.115999 0.115999 0.623662 I\n0.376338 0.884001 0.884001 I\n0.884001 0.376338 0.884001 I\n0.367664 0.367664 0.367664 I\n0.788405 0.293019 0.293019 I\n0.293019 0.293019 0.788405 I\n0.632336 0.632336 0.632336 I\n0.623662 0.115999 0.115999 I\n0.115999 0.623662 0.115999 I\n0.293019 0.788405 0.293019 I\n0.884001 0.884001 0.376338 I\n0.706981 0.211595 0.706981 I\n0.706981 0.706981 0.211595 I\n0.781427 0.781427 0.781427 I\n0.218573 0.218573 0.218573 I\n",
"nsites": 22,
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"elements": [
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"density": 5.598648742800512,
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"formula_full": "Nb6 I16",
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"updated_at": "2021-11-28T01:38:27.063000Z",
"spacegroup": 166
},
{
"id": "mp-8771",
"created_at": "2022-09-04T14:48:05.710642Z",
"structure_string": "Lu2 Ni3 B6\n1.0\n3.816193 -4.279529 0.000000\n3.816193 4.279529 0.000000\n0.000000 0.000000 3.430146\nLu Ni B\n2 3 6\ndirect\n0.275401 0.724599 0.000000 Lu\n0.724599 0.275401 0.000000 Lu\n0.771313 0.771313 0.000000 Ni\n0.228687 0.228687 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.611871 0.611871 0.500000 B\n0.388129 0.388129 0.500000 B\n0.615603 0.916910 0.500000 B\n0.384397 0.083090 0.500000 B\n0.916910 0.615603 0.500000 B\n0.083090 0.384397 0.500000 B\n",
"nsites": 11,
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"B"
],
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"volume": 112.03891788636045,
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"formula_full": "Lu2 Ni3 B6",
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"formula_anonymous": "A2B3C6",
"energy": -73.04144795,
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"spacegroup": 65
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{
"id": "mp-17334",
"created_at": "2022-09-04T14:48:00.873331Z",
"structure_string": "Sc4 Cr8 Si10\n1.0\n-2.448931 3.780263 8.064874\n2.448931 -3.780263 8.064874\n2.448931 3.780263 -8.064874\nSc Cr Si\n4 8 10\ndirect\n0.738596 0.357869 0.380727 Sc\n0.977142 0.857869 0.119273 Sc\n0.022858 0.142131 0.880727 Sc\n0.261404 0.642131 0.619273 Sc\n0.309393 0.559393 0.250000 Cr\n0.309393 0.059393 0.750000 Cr\n0.690607 0.440607 0.750000 Cr\n0.316218 0.061924 0.254294 Cr\n0.683782 0.938076 0.745706 Cr\n0.192370 0.438076 0.754294 Cr\n0.807630 0.561924 0.245706 Cr\n0.690607 0.940607 0.250000 Cr\n0.000000 0.250000 0.250000 Si\n0.003560 0.710890 0.292670 Si\n0.996440 0.289110 0.707330 Si\n0.581780 0.789110 0.792670 Si\n0.000000 0.750000 0.750000 Si\n0.513716 0.436209 0.077506 Si\n0.486284 0.563791 0.922494 Si\n0.641297 0.063791 0.577506 Si\n0.358703 0.936209 0.422494 Si\n0.418220 0.210890 0.207330 Si\n",
"nsites": 22,
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"Cr",
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"formula_full": "Sc4 Cr8 Si10",
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{
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