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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=3",
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"results": [
{
"id": "mp-1233299",
"created_at": "2022-09-04T14:44:25.058480Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n5.052634 -0.033742 0.158835\n-2.121708 -6.487634 0.209208\n0.027981 0.045008 -8.403191\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.446310 0.208982 0.818809 Mg\n0.982333 0.004862 0.482242 Cu\n0.409238 0.755700 0.808556 P\n0.613610 0.250639 0.192049 P\n0.018495 0.657619 0.268265 P\n0.977451 0.348642 0.729511 P\n0.496355 0.505424 0.493723 Ru\n0.995427 0.999957 0.006263 Ru\n0.147995 0.833511 0.162304 O\n0.840595 0.178993 0.843500 O\n0.497453 0.758740 0.636017 O\n0.497926 0.247835 0.358904 O\n0.199014 0.521928 0.836596 O\n0.798407 0.482561 0.157008 O\n0.232922 0.906379 0.823733 O\n0.792143 0.106218 0.182766 O\n0.223824 0.559017 0.334763 O\n0.733140 0.416455 0.669877 O\n0.628994 0.773439 0.938547 O\n0.389682 0.222214 0.053537 O\n0.156925 0.267398 0.609598 O\n0.838428 0.724969 0.398120 O\n",
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"volume_molar": 7.5556257818876436,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
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"energy": -161.69160488,
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"spacegroup": 1
},
{
"id": "mp-626289",
"created_at": "2022-09-04T14:44:24.906850Z",
"structure_string": "H12 N4 O16\n1.0\n5.549512 0.000000 0.000000\n0.000000 6.190327 0.000000\n0.000000 0.000000 9.828140\nH N O\n12 4 16\ndirect\n0.797764 0.664314 0.391802 H\n0.297764 0.335686 0.608198 H\n0.297764 0.835686 0.891802 H\n0.797764 0.164314 0.108198 H\n0.871113 0.886865 0.203915 H\n0.114334 0.011270 0.204588 H\n0.371113 0.113135 0.796085 H\n0.614334 0.988730 0.795412 H\n0.371113 0.613135 0.703915 H\n0.614334 0.488730 0.704588 H\n0.871113 0.386865 0.296085 H\n0.114334 0.511270 0.295412 H\n0.472812 0.784646 0.407430 N\n0.972812 0.215354 0.592570 N\n0.972812 0.715354 0.907430 N\n0.472812 0.284646 0.092570 N\n0.681931 0.717529 0.468628 O\n0.181931 0.282471 0.531372 O\n0.181931 0.782471 0.968628 O\n0.681931 0.217529 0.031372 O\n0.297056 0.795511 0.482460 O\n0.797056 0.204489 0.517540 O\n0.797056 0.704489 0.982460 O\n0.297056 0.295511 0.017540 O\n0.479076 0.826428 0.284230 O\n0.979076 0.173572 0.715770 O\n0.979076 0.673572 0.784230 O\n0.479076 0.326428 0.215770 O\n0.940259 0.031824 0.212601 O\n0.440259 0.968176 0.787399 O\n0.440259 0.468176 0.712601 O\n0.940259 0.531824 0.287399 O\n",
"nsites": 32,
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"elements": [
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"N",
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],
"chemical_system": "H-N-O",
"density": 1.5940617149158605,
"density_atomic": 0.09477859321596248,
"volume": 337.6289826024829,
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"formula_full": "H12 N4 O16",
"formula_reduced": "H3NO4",
"formula_anonymous": "AB3C4",
"energy": -185.24789126,
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"updated_at": "2021-11-28T01:36:36.138000Z",
"spacegroup": 33
},
{
"id": "mp-774808",
"created_at": "2022-09-04T14:44:24.909041Z",
"structure_string": "Na24 Mn8 O24\n1.0\n11.705062 0.000000 0.000000\n0.000000 6.095002 0.000000\n0.000000 0.169439 11.672644\nNa Mn O\n24 8 24\ndirect\n0.043835 0.130067 0.624998 Na\n0.326808 0.027122 0.747857 Na\n0.794062 0.209281 0.532874 Na\n0.456165 0.130067 0.124998 Na\n0.173192 0.027122 0.247857 Na\n0.705938 0.209281 0.032874 Na\n0.208305 0.270592 0.962176 Na\n0.691765 0.382398 0.758676 Na\n0.959403 0.370666 0.875773 Na\n0.291695 0.270592 0.462176 Na\n0.808235 0.382398 0.258676 Na\n0.540597 0.370666 0.375773 Na\n0.459403 0.629334 0.624227 Na\n0.191765 0.617602 0.741324 Na\n0.708305 0.729408 0.537824 Na\n0.040597 0.629334 0.124227 Na\n0.308235 0.617602 0.241324 Na\n0.791695 0.729408 0.037824 Na\n0.294062 0.790719 0.967126 Na\n0.826808 0.972878 0.752143 Na\n0.543835 0.869933 0.875002 Na\n0.205938 0.790719 0.467126 Na\n0.673192 0.972878 0.252143 Na\n0.956165 0.869933 0.375002 Na\n0.551758 0.124828 0.592934 Mn\n0.948242 0.124828 0.092934 Mn\n0.445592 0.406805 0.899393 Mn\n0.054408 0.406805 0.399393 Mn\n0.945592 0.593195 0.600607 Mn\n0.554408 0.593195 0.100607 Mn\n0.051758 0.875172 0.907066 Mn\n0.448242 0.875172 0.407066 Mn\n0.399579 0.009153 0.568673 O\n0.137553 0.006218 0.791934 O\n0.100421 0.009153 0.068673 O\n0.362447 0.006218 0.291934 O\n0.391221 0.122888 0.925535 O\n0.108779 0.122888 0.425535 O\n0.615011 0.403596 0.575320 O\n0.884989 0.403596 0.075320 O\n0.886227 0.372658 0.696894 O\n0.601636 0.471869 0.926270 O\n0.613773 0.372658 0.196894 O\n0.898364 0.471869 0.426270 O\n0.101636 0.528131 0.573730 O\n0.386227 0.627342 0.803106 O\n0.398364 0.528131 0.073730 O\n0.113773 0.627342 0.303106 O\n0.115011 0.596404 0.924680 O\n0.384989 0.596404 0.424680 O\n0.891221 0.877112 0.574465 O\n0.608779 0.877112 0.074465 O\n0.637553 0.993782 0.708066 O\n0.899579 0.990847 0.931327 O\n0.862447 0.993782 0.208066 O\n0.600421 0.990847 0.431327 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.742282414086832,
"density_atomic": 0.06724673696647167,
"volume": 832.7541606653846,
"volume_molar": 8.955290667861789,
"formula_full": "Na24 Mn8 O24",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy": -318.79214261,
"energy_per_atom": -5.6927168323214286,
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"band_gap": 0.2353,
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"updated_at": "2021-11-28T01:36:38.148000Z",
"spacegroup": 14
},
{
"id": "mp-1201307",
"created_at": "2022-09-04T14:44:24.911141Z",
"structure_string": "Tm12 Ga42 Co14\n1.0\n16.586711 0.000000 0.000000\n0.000000 16.586711 0.000000\n0.000000 0.000000 4.137018\nTm Ga Co\n12 42 14\ndirect\n0.107650 0.607650 0.500000 Tm\n0.892350 0.392350 0.500000 Tm\n0.392350 0.107650 0.500000 Tm\n0.607650 0.892350 0.500000 Tm\n0.657610 0.586675 0.000000 Tm\n0.342390 0.413325 0.000000 Tm\n0.842390 0.086675 0.000000 Tm\n0.157610 0.913325 0.000000 Tm\n0.586675 0.342390 0.000000 Tm\n0.413325 0.657610 0.000000 Tm\n0.086675 0.157610 0.000000 Tm\n0.913325 0.842390 0.000000 Tm\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.320380 0.820380 0.000000 Ga\n0.679620 0.179620 0.000000 Ga\n0.179620 0.320380 0.000000 Ga\n0.820380 0.679620 0.000000 Ga\n0.426117 0.926117 0.500000 Ga\n0.573883 0.073883 0.500000 Ga\n0.073883 0.426117 0.500000 Ga\n0.926117 0.573883 0.500000 Ga\n0.575405 0.757575 0.000000 Ga\n0.424595 0.242425 0.000000 Ga\n0.924595 0.257575 0.000000 Ga\n0.075405 0.742425 0.000000 Ga\n0.757575 0.424595 0.000000 Ga\n0.242425 0.575405 0.000000 Ga\n0.257575 0.075405 0.000000 Ga\n0.742425 0.924595 0.000000 Ga\n0.531822 0.610135 0.500000 Ga\n0.468178 0.389865 0.500000 Ga\n0.968178 0.110135 0.500000 Ga\n0.031822 0.889865 0.500000 Ga\n0.610135 0.468178 0.500000 Ga\n0.389865 0.531822 0.500000 Ga\n0.110135 0.031822 0.500000 Ga\n0.889865 0.968178 0.500000 Ga\n0.678821 0.708889 0.500000 Ga\n0.321179 0.291111 0.500000 Ga\n0.821179 0.208889 0.500000 Ga\n0.178821 0.791111 0.500000 Ga\n0.708889 0.321179 0.500000 Ga\n0.291111 0.678821 0.500000 Ga\n0.208889 0.178821 0.500000 Ga\n0.791111 0.821179 0.500000 Ga\n0.771027 0.542726 0.500000 Ga\n0.228973 0.457274 0.500000 Ga\n0.728973 0.042726 0.500000 Ga\n0.271027 0.957274 0.500000 Ga\n0.542726 0.228973 0.500000 Ga\n0.457274 0.771027 0.500000 Ga\n0.042726 0.271027 0.500000 Ga\n0.957274 0.728973 0.500000 Ga\n0.218732 0.718732 0.000000 Co\n0.781268 0.281268 0.000000 Co\n0.281268 0.218732 0.000000 Co\n0.718732 0.781268 0.000000 Co\n0.964439 0.649073 0.000000 Co\n0.035561 0.350927 0.000000 Co\n0.535561 0.149073 0.000000 Co\n0.464439 0.850927 0.000000 Co\n0.649073 0.035561 0.000000 Co\n0.350927 0.964439 0.000000 Co\n0.149073 0.464439 0.000000 Co\n0.850927 0.535561 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n",
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"elements": [
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],
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"density": 8.433680593906777,
"density_atomic": 0.05974491487718287,
"volume": 1138.172179838017,
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"formula_full": "Tm12 Ga42 Co14",
"formula_reduced": "Tm6(Ga3Co)7",
"formula_anonymous": "A6B7C21",
"energy": -312.76906716,
"energy_per_atom": -4.599545105294118,
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"updated_at": "2021-11-28T01:36:43.324000Z",
"spacegroup": 127
},
{
"id": "mp-753280",
"created_at": "2022-09-04T14:44:24.913789Z",
"structure_string": "Li2 Mn4 O2 F6\n1.0\n4.488293 0.021220 4.486499\n4.469260 4.469253 0.040186\n0.021217 4.488288 4.486502\nLi Mn O F\n2 4 2 6\ndirect\n0.502234 0.501974 0.502232 Li\n0.857765 0.857645 0.857763 Li\n0.991643 0.502901 0.502401 Mn\n0.502397 0.502902 0.991645 Mn\n0.145188 0.147137 0.145187 Mn\n0.504391 0.989257 0.504388 Mn\n0.731109 0.729932 0.731109 O\n0.273737 0.272694 0.273735 O\n0.736726 0.255164 0.736727 F\n0.252826 0.737030 0.736082 F\n0.736084 0.737030 0.252825 F\n0.262093 0.262524 0.741811 F\n0.741812 0.262525 0.262092 F\n0.261999 0.741287 0.262004 F\n",
"nsites": 14,
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"elements": [
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"density": 3.5348671406582306,
"density_atomic": 0.07850531489266194,
"volume": 178.331874971036,
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"formula_full": "Li2 Mn4 O2 F6",
"formula_reduced": "LiMn2OF3",
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"updated_at": "2021-11-28T01:36:26.136000Z",
"spacegroup": 160
},
{
"id": "mp-778833",
"created_at": "2022-09-04T14:44:24.917164Z",
"structure_string": "Co6 O6 F6\n1.0\n4.481577 0.000000 0.000000\n0.000000 4.508992 0.000000\n0.000000 0.000000 8.998599\nCo O F\n6 6 6\ndirect\n0.774886 0.025214 0.666347 Co\n0.774886 0.025214 0.333653 Co\n0.729272 0.965879 0.000000 Co\n0.270728 0.465879 0.500000 Co\n0.225114 0.525214 0.833653 Co\n0.225114 0.525214 0.166347 Co\n0.926087 0.808591 0.836243 O\n0.926087 0.808591 0.163757 O\n0.424388 0.691862 0.000000 O\n0.073913 0.308591 0.663757 O\n0.073913 0.308591 0.336243 O\n0.575612 0.191862 0.500000 O\n0.980677 0.780131 0.500000 F\n0.466610 0.696952 0.340901 F\n0.466610 0.696952 0.659099 F\n0.019323 0.280131 0.000000 F\n0.533390 0.196952 0.840901 F\n0.533390 0.196952 0.159099 F\n",
"nsites": 18,
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"volume": 181.83824300328462,
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"formula_full": "Co6 O6 F6",
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"updated_at": "2021-11-28T01:36:36.620000Z",
"spacegroup": 31
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{
"id": "mp-1220704",
"created_at": "2022-09-04T14:44:24.920333Z",
"structure_string": "Na1 La1 Se2\n1.0\n4.371979 0.000000 0.000000\n0.000000 4.371979 0.000000\n0.000000 0.000000 5.910110\nNa La Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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"formula_full": "Na1 La1 Se2",
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{
"id": "mp-1282947",
"created_at": "2022-09-04T14:44:24.924466Z",
"structure_string": "Li4 V2 Ni2 O8\n1.0\n5.137090 -0.038697 -0.016503\n-1.679964 5.691350 0.024324\n-1.671151 2.623563 5.046678\nLi V Ni O\n4 2 2 8\ndirect\n0.000020 0.491327 0.508655 Li\n0.999964 0.008672 0.991353 Li\n0.995700 0.001475 0.501320 Li\n0.004287 0.498531 0.998693 Li\n0.499984 0.749999 0.750013 V\n0.499988 0.250002 0.250003 V\n0.500178 0.250014 0.749936 Ni\n0.499949 0.749987 0.250000 Ni\n0.727522 0.631207 0.627733 O\n0.726976 0.127467 0.131445 O\n0.272463 0.868789 0.872280 O\n0.273016 0.372536 0.368562 O\n0.730825 0.115722 0.615825 O\n0.723046 0.608969 0.108701 O\n0.269150 0.384274 0.884180 O\n0.276931 0.891029 0.391303 O\n",
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{
"id": "mp-1014281",
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"structure_string": "C3 N1\n1.0\n3.294506 -4.065104 0.000000\n3.294506 4.065104 0.000000\n0.000000 0.000000 2.393432\nC N\n3 1\ndirect\n0.000000 0.000000 0.500000 C\n0.580788 0.419212 0.000000 C\n0.419212 0.580788 0.000000 C\n0.000000 0.000000 0.000000 N\n",
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