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{
"id": "mp-1245076",
"created_at": "2022-09-04T14:42:50.775150Z",
"structure_string": "Sn40 O40\n1.0\n11.714785 0.227615 -0.871606\n0.204058 12.732851 0.116133\n-0.855339 0.139249 12.149657\nSn O\n40 40\ndirect\n0.806490 0.106284 0.757944 Sn\n0.733150 0.522854 0.155104 Sn\n0.594095 0.549100 0.528175 Sn\n0.683543 0.840382 0.244193 Sn\n0.962014 0.986448 0.538393 Sn\n0.305771 0.192096 0.472189 Sn\n0.903042 0.522820 0.624414 Sn\n0.274048 0.849156 0.120674 Sn\n0.169005 0.931878 0.363802 Sn\n0.669481 0.307432 0.916016 Sn\n0.648465 0.051457 0.001693 Sn\n0.436856 0.822462 0.416514 Sn\n0.918187 0.961186 0.196397 Sn\n0.051447 0.243538 0.657282 Sn\n0.746303 0.218408 0.248891 Sn\n0.407467 0.156920 0.182483 Sn\n0.528006 0.066473 0.701154 Sn\n0.970953 0.169021 0.016834 Sn\n0.338473 0.066968 0.929807 Sn\n0.085959 0.945386 0.844541 Sn\n0.402329 0.452323 0.007435 Sn\n0.022752 0.443266 0.190025 Sn\n0.301158 0.465906 0.263155 Sn\n0.496599 0.688344 0.099206 Sn\n0.587543 0.657280 0.802184 Sn\n0.014672 0.731895 0.685647 Sn\n0.714473 0.332690 0.641621 Sn\n0.378339 0.301382 0.766195 Sn\n0.249825 0.655122 0.571385 Sn\n0.153582 0.570160 0.962596 Sn\n0.537388 0.082803 0.431294 Sn\n0.988426 0.726628 0.087497 Sn\n0.173580 0.411091 0.522656 Sn\n0.896411 0.444249 0.918295 Sn\n0.018181 0.202881 0.371663 Sn\n0.288828 0.949123 0.663141 Sn\n0.194875 0.283916 0.999600 Sn\n0.914156 0.704722 0.416180 Sn\n0.711029 0.855165 0.619354 Sn\n0.329421 0.741816 0.844014 Sn\n0.005579 0.399775 0.580415 O\n0.965636 0.155931 0.525978 O\n0.518829 0.720576 0.933541 O\n0.484673 0.075555 0.054972 O\n0.826370 0.450045 0.747988 O\n0.835960 0.775665 0.543636 O\n0.528401 0.522602 0.110212 O\n0.332155 0.607027 0.977667 O\n0.071376 0.735201 0.527588 O\n0.260351 0.123584 0.067759 O\n0.281612 0.221870 0.876348 O\n0.151322 0.753822 0.166979 O\n0.737557 0.955753 0.135554 O\n0.494503 0.174216 0.816161 O\n0.633327 0.123230 0.310910 O\n0.190640 0.664972 0.725551 O\n0.297064 0.891448 0.501140 O\n0.864535 0.835539 0.301222 O\n0.153057 0.440195 0.339199 O\n0.738719 0.456737 0.986232 O\n0.235243 0.429341 0.917853 O\n0.677927 0.688953 0.152665 O\n0.597629 0.154186 0.580936 O\n0.583588 0.919712 0.482985 O\n0.422746 0.680760 0.720931 O\n0.942837 0.593177 0.169305 O\n0.488236 0.380396 0.900561 O\n0.832763 0.982459 0.649038 O\n0.322353 0.907390 0.283642 O\n0.967246 0.068328 0.869490 O\n0.559899 0.418869 0.611028 O\n0.348069 0.337488 0.113370 O\n0.171207 0.097835 0.394735 O\n0.341513 0.100834 0.621079 O\n0.755379 0.477081 0.525185 O\n0.172819 0.501234 0.128036 O\n0.893904 0.100928 0.284943 O\n0.698188 0.201420 0.066532 O\n0.876510 0.281970 0.918239 O\n0.105526 0.987250 0.678436 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 4.965429455234726,
"density_atomic": 0.04439558801925822,
"volume": 1801.9808627221485,
"volume_molar": 13.56472800267377,
"formula_full": "Sn40 O40",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -473.49868316,
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"updated_at": "2021-11-28T01:35:55.778000Z",
"spacegroup": 1
},
{
"id": "mp-1035614",
"created_at": "2022-09-04T14:42:53.461301Z",
"structure_string": "K1 Mg14 Ga1 O16\n1.0\n8.657878 0.000000 0.000000\n0.000000 8.538415 0.000000\n0.000000 0.000000 4.403047\nK Mg Ga O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 K\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.247078 0.500000 Mg\n-0.000000 0.752922 0.500000 Mg\n0.500000 0.248527 0.500000 Mg\n0.500000 0.751473 0.500000 Mg\n0.252150 -0.000000 0.500000 Mg\n0.251603 0.500000 0.500000 Mg\n0.747850 -0.000000 0.500000 Mg\n0.748397 0.500000 0.500000 Mg\n0.255663 0.247764 -0.000000 Mg\n0.255663 0.752236 0.000000 Mg\n0.744337 0.247764 -0.000000 Mg\n0.744337 0.752236 0.000000 Mg\n-0.000000 0.500000 -0.000000 Ga\n0.274719 -0.000000 -0.000000 O\n0.247590 0.500000 -0.000000 O\n0.725281 -0.000000 -0.000000 O\n0.752410 0.500000 -0.000000 O\n0.248904 0.251319 0.500000 O\n0.248904 0.748681 0.500000 O\n0.751096 0.251319 0.500000 O\n0.751096 0.748681 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.281863 -0.000000 O\n-0.000000 0.718137 0.000000 O\n0.500000 0.257589 -0.000000 O\n0.500000 0.742411 0.000000 O\n",
"nsites": 32,
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"elements": [
"K",
"Mg",
"Ga",
"O"
],
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"density": 3.5970501926309426,
"density_atomic": 0.09831231796619114,
"volume": 325.49329180708116,
"volume_molar": 6.125520061556243,
"formula_full": "K1 Mg14 Ga1 O16",
"formula_reduced": "KMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -195.99587839,
"energy_per_atom": -6.1248711996875,
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"updated_at": "2021-11-28T01:35:55.061000Z",
"spacegroup": 47
},
{
"id": "mp-707027",
"created_at": "2022-09-04T14:42:48.107576Z",
"structure_string": "Ca2 Sc2 Si6 H2 O18\n1.0\n6.866594 0.000000 0.000000\n-0.228941 7.136871 0.000000\n-0.477268 -1.905692 7.327607\nCa Sc Si H O\n2 2 6 2 18\ndirect\n0.343375 0.914555 0.668491 Ca\n0.656625 0.085445 0.331509 Ca\n0.351160 0.406447 0.643041 Sc\n0.648840 0.593553 0.356959 Sc\n0.175608 0.089962 0.258825 Si\n0.824392 0.910038 0.741175 Si\n0.143360 0.523714 0.278381 Si\n0.856640 0.476286 0.721619 Si\n0.366293 0.740163 0.045521 Si\n0.633707 0.259837 0.954479 Si\n0.970647 0.839025 0.305132 H\n0.029353 0.160975 0.694868 H\n0.666176 0.872141 0.563343 O\n0.333824 0.127859 0.436657 O\n0.671938 0.420493 0.561813 O\n0.328062 0.579507 0.438187 O\n0.438834 0.240025 0.815853 O\n0.561166 0.759975 0.184147 O\n0.972569 0.976847 0.289984 O\n0.027431 0.023153 0.710016 O\n0.946128 0.630652 0.347419 O\n0.053872 0.369348 0.652581 O\n0.394767 0.673709 0.828331 O\n0.605233 0.326291 0.171669 O\n0.101670 0.288476 0.215572 O\n0.898330 0.711524 0.784428 O\n0.204562 0.594771 0.099367 O\n0.795438 0.405229 0.900633 O\n0.280995 0.961814 0.081481 O\n0.719005 0.038186 0.918519 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"Sc",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Sc-Si",
"density": 2.906714317263069,
"density_atomic": 0.08354296204698887,
"volume": 359.0966763080109,
"volume_molar": 7.20843577058333,
"formula_full": "Ca2 Sc2 Si6 H2 O18",
"formula_reduced": "CaScSi3HO9",
"formula_anonymous": "ABCD3E9",
"energy": -242.75591921000003,
"energy_per_atom": -8.091863973666667,
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"updated_at": "2021-11-28T01:35:59.846000Z",
"spacegroup": 2
},
{
"id": "mp-1234580",
"created_at": "2022-09-04T14:42:46.671740Z",
"structure_string": "Rb4 Mg1 H12 Se8 O24\n1.0\n-6.159057 -0.052799 0.000000\n0.000000 0.000000 -6.367227\n-0.181348 -22.608216 0.000000\nRb Mg H Se O\n4 1 12 8 24\ndirect\n0.278166 0.248858 0.379887 Rb\n0.221834 0.248858 0.620113 Rb\n0.796772 0.752678 0.124753 Rb\n0.703228 0.752678 0.875247 Rb\n0.750000 0.194919 -0.000000 Mg\n0.296353 0.026821 0.064769 H\n0.203647 0.026821 0.935231 H\n0.793875 0.937994 0.447166 H\n0.706125 0.937994 0.552834 H\n0.986063 0.459395 0.263153 H\n0.513937 0.459395 0.736847 H\n0.485463 0.540439 0.240563 H\n0.014538 0.540439 0.759437 H\n0.616670 0.279204 0.139690 H\n0.883330 0.279204 0.860310 H\n0.109665 0.726407 0.363274 H\n0.390335 0.726407 0.636726 H\n0.237370 0.301770 0.130462 Se\n0.262630 0.301770 0.869538 Se\n0.730251 0.690661 0.375250 Se\n0.769749 0.690661 0.624750 Se\n0.739893 0.167870 0.255931 Se\n0.760107 0.167870 0.744069 Se\n0.241795 0.834348 0.247588 Se\n0.258205 0.834348 0.752412 Se\n0.221217 0.027195 0.103532 O\n0.278783 0.027195 0.896468 O\n0.692887 0.946648 0.414197 O\n0.807113 0.946648 0.585803 O\n0.521531 0.323875 0.270058 O\n0.978469 0.323875 0.729942 O\n0.021166 0.680311 0.235764 O\n0.478834 0.680311 0.764236 O\n0.516674 0.343735 0.107397 O\n0.983326 0.343735 0.892603 O\n0.008905 0.660030 0.395831 O\n0.491095 0.660030 0.604169 O\n0.783658 0.182639 0.181035 O\n0.716342 0.182639 0.818965 O\n0.281672 0.825068 0.322289 O\n0.218328 0.825068 0.677711 O\n0.111087 0.441538 0.080376 O\n0.388913 0.441538 0.919624 O\n0.612191 0.518724 0.419090 O\n0.887809 0.518724 0.580910 O\n0.964844 0.316532 0.284519 O\n0.535156 0.316532 0.715481 O\n0.464635 0.680217 0.217941 O\n0.035365 0.680217 0.782059 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
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"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Rb-Se",
"density": 2.610906277967549,
"density_atomic": 0.05527071645181951,
"volume": 886.5454104021646,
"volume_molar": 10.895716839946537,
"formula_full": "Rb4 Mg1 H12 Se8 O24",
"formula_reduced": "Rb4MgH12(SeO3)8",
"formula_anonymous": "AB4C8D12E24",
"energy": -256.81292995,
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"updated_at": "2021-11-28T01:35:52.264000Z",
"spacegroup": 3
},
{
"id": "mp-582259",
"created_at": "2022-09-04T14:42:50.207255Z",
"structure_string": "Li14 V2 N8\n1.0\n6.778313 0.000000 0.000000\n0.000000 6.778313 0.000000\n0.000000 0.000000 4.894587\nLi V N\n14 2 8\ndirect\n0.500000 0.000000 0.587242 Li\n0.236594 0.763406 0.000000 Li\n0.000000 0.500000 0.912758 Li\n0.763406 0.236594 0.000000 Li\n0.263406 0.736594 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.087242 Li\n0.736594 0.736594 0.500000 Li\n0.263406 0.263406 0.500000 Li\n0.236594 0.236594 0.000000 Li\n0.763406 0.763406 0.000000 Li\n0.736594 0.263406 0.500000 Li\n0.000000 0.500000 0.412758 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.224960 0.711729 N\n0.275040 0.500000 0.211729 N\n0.500000 0.275040 0.788271 N\n0.000000 0.775040 0.711729 N\n0.500000 0.724960 0.788271 N\n0.775040 0.000000 0.288271 N\n0.724960 0.500000 0.211729 N\n0.224960 0.000000 0.288271 N\n",
"nsites": 24,
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"elements": [
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"V",
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],
"chemical_system": "Li-N-V",
"density": 2.2972307184751943,
"density_atomic": 0.10672150739679875,
"volume": 224.88437977891522,
"volume_molar": 5.642855790641355,
"formula_full": "Li14 V2 N8",
"formula_reduced": "Li7VN4",
"formula_anonymous": "AB4C7",
"energy": -133.13394882,
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"updated_at": "2021-11-28T01:36:09.532000Z",
"spacegroup": 137
},
{
"id": "mp-1209416",
"created_at": "2022-09-04T14:42:55.639869Z",
"structure_string": "Rb12 Er4 Cl24\n1.0\n4.009674 13.097629 0.000000\n-4.009674 13.097629 0.000000\n0.000000 2.139513 12.760498\nRb Er Cl\n12 4 24\ndirect\n0.303475 0.795755 0.067091 Rb\n0.696525 0.204245 0.932909 Rb\n0.204245 0.696525 0.432909 Rb\n0.795755 0.303475 0.567091 Rb\n0.466377 0.841108 0.355621 Rb\n0.533623 0.158892 0.644379 Rb\n0.158892 0.533623 0.144379 Rb\n0.841108 0.466377 0.855621 Rb\n0.651136 0.025437 0.299510 Rb\n0.348864 0.974563 0.700490 Rb\n0.974563 0.348864 0.200490 Rb\n0.025437 0.651136 0.799510 Rb\n0.783632 0.216368 0.250000 Er\n0.216368 0.783632 0.750000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Er\n0.621410 0.724570 0.081450 Cl\n0.378590 0.275430 0.918550 Cl\n0.275430 0.378590 0.418550 Cl\n0.724570 0.621410 0.581450 Cl\n0.496456 0.387321 0.180358 Cl\n0.503544 0.612679 0.819642 Cl\n0.612679 0.503544 0.319642 Cl\n0.387321 0.496456 0.680358 Cl\n0.780577 0.865097 0.035097 Cl\n0.219423 0.134903 0.964903 Cl\n0.134903 0.219423 0.464903 Cl\n0.865097 0.780577 0.535097 Cl\n0.915586 0.967911 0.694670 Cl\n0.084414 0.032089 0.305330 Cl\n0.032089 0.084414 0.805330 Cl\n0.967911 0.915586 0.194670 Cl\n0.716911 0.167211 0.434225 Cl\n0.283089 0.832789 0.565775 Cl\n0.832789 0.283089 0.065775 Cl\n0.167211 0.716911 0.934225 Cl\n0.361398 0.139521 0.185134 Cl\n0.638602 0.860479 0.814866 Cl\n0.860479 0.638602 0.314866 Cl\n0.139521 0.361398 0.685134 Cl\n",
"nsites": 40,
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"elements": [
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"Er",
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],
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"density": 3.1537445686810006,
"density_atomic": 0.02984424680622754,
"volume": 1340.2918244079551,
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"formula_full": "Rb12 Er4 Cl24",
"formula_reduced": "Rb3ErCl6",
"formula_anonymous": "AB3C6",
"energy": -174.65642478,
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"spacegroup": 15
},
{
"id": "mp-1663238",
"created_at": "2022-09-04T14:42:50.379020Z",
"structure_string": "Li2 Mn2 P6 O18\n1.0\n-0.506012 -1.251906 6.753810\n6.713556 -0.164043 0.365554\n0.583368 7.420111 -0.049591\nLi Mn P O\n2 2 6 18\ndirect\n0.438572 0.154672 0.180822 Li\n0.561277 0.845374 0.819241 Li\n0.080293 0.834685 0.854310 Mn\n0.919698 0.165306 0.145644 Mn\n0.777740 0.140000 0.557245 P\n0.222259 0.860033 0.442758 P\n0.119339 0.326266 0.778632 P\n0.880701 0.673696 0.221338 P\n0.559880 0.351184 0.801227 P\n0.440133 0.648859 0.198761 P\n0.208889 0.046009 0.318002 O\n0.791033 0.954033 0.682028 O\n0.719679 0.121749 0.352702 O\n0.280267 0.878249 0.647307 O\n0.104794 0.163223 0.926602 O\n0.895278 0.836700 0.073384 O\n0.627006 0.187522 0.947955 O\n0.372949 0.812476 0.052027 O\n0.988855 0.253555 0.588279 O\n0.011208 0.746335 0.411708 O\n0.634045 0.299843 0.614264 O\n0.366071 0.700273 0.385770 O\n0.327810 0.317207 0.720028 O\n0.672224 0.682780 0.279920 O\n0.395760 0.437444 0.161829 O\n0.604244 0.562587 0.838227 O\n0.939293 0.468862 0.190114 O\n0.060703 0.531080 0.809878 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"P",
"O"
],
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"volume_molar": 7.264728765098767,
"formula_full": "Li2 Mn2 P6 O18",
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"energy": -216.87233431,
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