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{
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"results": [
{
"id": "mp-735510",
"created_at": "2022-09-04T14:39:50.014098Z",
"structure_string": "Cr4 H40 C8 N8 O32\n1.0\n19.623174 0.000000 0.000000\n0.000000 6.833473 0.000000\n0.000000 2.390752 7.871541\nCr H C N O\n4 40 8 8 32\ndirect\n0.515527 0.160689 0.565703 Cr\n0.015527 0.839311 0.934297 Cr\n0.484473 0.839311 0.434297 Cr\n0.984473 0.160689 0.065703 Cr\n0.584767 0.571981 0.581496 H\n0.084767 0.428019 0.918504 H\n0.415233 0.428019 0.418504 H\n0.915233 0.571981 0.081495 H\n0.567042 0.327015 0.852002 H\n0.067042 0.672985 0.647998 H\n0.432958 0.672985 0.147998 H\n0.932958 0.327015 0.352002 H\n0.774343 0.207220 0.677012 H\n0.274343 0.792780 0.822988 H\n0.225657 0.792780 0.322988 H\n0.725657 0.207220 0.177012 H\n0.657613 0.386849 0.349748 H\n0.157613 0.613151 0.150252 H\n0.342387 0.613151 0.650252 H\n0.842387 0.386849 0.849748 H\n0.724071 0.465698 0.524644 H\n0.224071 0.534302 0.975356 H\n0.275929 0.534302 0.475356 H\n0.775929 0.465698 0.024644 H\n0.779442 0.554855 0.370641 H\n0.279442 0.445145 0.129359 H\n0.220558 0.445145 0.629359 H\n0.720558 0.554855 0.870641 H\n0.860111 0.807845 0.569298 H\n0.360111 0.192155 0.930702 H\n0.139889 0.192155 0.430702 H\n0.639889 0.807845 0.069298 H\n0.884077 0.718103 0.584176 H\n0.384077 0.281897 0.915824 H\n0.115923 0.281897 0.415824 H\n0.615923 0.718103 0.084176 H\n0.887332 0.220643 0.244487 H\n0.387332 0.779357 0.255513 H\n0.112668 0.779357 0.755513 H\n0.612668 0.220643 0.744487 H\n0.934332 0.978278 0.647159 H\n0.434332 0.021722 0.852841 H\n0.065668 0.021722 0.352841 H\n0.565668 0.978278 0.147159 H\n0.444304 0.750438 0.806564 C\n0.944304 0.249562 0.693436 C\n0.555696 0.249562 0.193436 C\n0.055696 0.750438 0.306564 C\n0.629380 0.827785 0.599779 C\n0.129380 0.172215 0.900221 C\n0.370620 0.172215 0.400221 C\n0.870620 0.827785 0.099779 C\n0.750288 0.430160 0.429556 N\n0.250288 0.569840 0.070444 N\n0.249712 0.569840 0.570444 N\n0.749712 0.430160 0.929556 N\n0.793531 0.395018 0.804623 N\n0.293531 0.604982 0.695377 N\n0.206469 0.604982 0.195377 N\n0.706469 0.395018 0.304623 N\n0.461769 0.963027 0.778987 O\n0.961769 0.036973 0.721013 O\n0.538231 0.036973 0.221013 O\n0.038231 0.963027 0.278987 O\n0.450696 0.691758 0.674569 O\n0.950696 0.308242 0.825431 O\n0.549304 0.308242 0.325431 O\n0.049304 0.691758 0.174569 O\n0.427203 0.651670 0.951423 O\n0.927203 0.348330 0.548577 O\n0.572797 0.348330 0.048577 O\n0.072797 0.651670 0.451423 O\n0.604639 0.993354 0.618097 O\n0.104639 0.006646 0.881903 O\n0.395361 0.006646 0.381903 O\n0.895361 0.993354 0.118097 O\n0.580334 0.719789 0.518790 O\n0.080334 0.280211 0.981210 O\n0.419666 0.280211 0.481210 O\n0.919666 0.719789 0.018790 O\n0.684013 0.744432 0.638621 O\n0.184013 0.255568 0.861379 O\n0.315987 0.255568 0.361379 O\n0.815987 0.744432 0.138621 O\n0.573977 0.314773 0.734275 O\n0.073977 0.685227 0.765725 O\n0.426023 0.685227 0.265725 O\n0.926023 0.314773 0.234275 O\n0.783729 0.181940 0.799022 O\n0.283729 0.818060 0.700978 O\n0.216271 0.818060 0.200978 O\n0.716271 0.181940 0.299022 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O",
"density": 1.5235027585228342,
"density_atomic": 0.08716002133557398,
"volume": 1055.5298012811593,
"volume_molar": 6.90929243444562,
"formula_full": "Cr4 H40 C8 N8 O32",
"formula_reduced": "CrH10C2(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -565.7079608800001,
"energy_per_atom": -6.14899957478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.83996088,
"band_gap": 1.7187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.840000Z",
"spacegroup": 14
},
{
"id": "mp-1026627",
"created_at": "2022-09-04T14:39:50.024617Z",
"structure_string": "Cs1 Mg14 Nb1\n1.0\n6.476388 -0.065406 0.000000\n-3.294837 5.706824 0.000000\n0.000000 0.000000 10.490062\nCs Mg Nb\n1 14 1\ndirect\n0.160649 0.330324 0.125000 Cs\n0.170388 0.335193 0.625000 Mg\n0.164680 0.832340 0.625000 Mg\n0.664311 0.331741 0.125000 Mg\n0.666393 0.338091 0.625000 Mg\n0.664311 0.832569 0.125000 Mg\n0.666393 0.828301 0.625000 Mg\n0.333677 0.150222 0.383969 Mg\n0.333677 0.150222 0.866031 Mg\n0.333677 0.683456 0.383969 Mg\n0.333677 0.683456 0.866031 Mg\n0.818203 0.159102 0.394317 Mg\n0.818203 0.159102 0.855683 Mg\n0.842785 0.671393 0.366419 Mg\n0.842785 0.671393 0.883581 Mg\n0.186190 0.843095 0.125000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Nb"
],
"chemical_system": "Cs-Mg-Nb",
"density": 2.4387236680379933,
"density_atomic": 0.041510146077503446,
"volume": 385.44793290118656,
"volume_molar": 14.507635672387378,
"formula_full": "Cs1 Mg14 Nb1",
"formula_reduced": "CsMg14Nb",
"formula_anonymous": "ABC14",
"energy": -28.97048165,
"energy_per_atom": -1.810655103125,
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"energy_uncorrected": -28.97048165,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:38.987000Z",
"spacegroup": 38
},
{
"id": "mp-1234735",
"created_at": "2022-09-04T14:39:50.028316Z",
"structure_string": "Mg1 Mn8 Si10 O30\n1.0\n6.788464 -0.087453 -0.398156\n-0.660794 7.182765 -2.124026\n-0.181436 -0.033273 12.114187\nMg Mn Si O\n1 8 10 30\ndirect\n0.668332 0.030875 0.697872 Mg\n0.033131 0.109360 0.164760 Mn\n0.123360 0.325240 0.449082 Mn\n0.771316 0.271116 0.971232 Mn\n0.260727 0.741215 0.037208 Mn\n0.808696 0.487099 0.262722 Mn\n0.976567 0.882207 0.855568 Mn\n0.864506 0.686645 0.547399 Mn\n0.183867 0.508593 0.736689 Mn\n0.292708 0.541447 0.258350 Si\n0.488555 0.199557 0.124084 Si\n0.835328 0.935636 0.345826 Si\n0.147456 0.081402 0.658677 Si\n0.782920 0.734113 0.081390 Si\n0.519385 0.778957 0.870208 Si\n0.239299 0.273359 0.922300 Si\n0.620001 0.263706 0.467347 Si\n0.706315 0.443828 0.734369 Si\n0.360780 0.737315 0.523976 Si\n0.290146 0.948171 0.577072 O\n0.876898 0.754492 0.387682 O\n0.099179 0.401068 0.265856 O\n0.257123 0.658768 0.167600 O\n0.282584 0.805172 0.879496 O\n0.278979 0.168224 0.786905 O\n0.633904 0.290523 0.608718 O\n0.951165 0.956875 0.678830 O\n0.102691 0.254769 0.609805 O\n0.404298 0.309412 0.427572 O\n0.051809 0.165843 0.962115 O\n0.747552 0.866841 0.208608 O\n0.812896 0.396211 0.442042 O\n0.894421 0.596304 0.737210 O\n0.029978 0.082600 0.344927 O\n0.967114 0.828849 0.029600 O\n0.187355 0.589611 0.553359 O\n0.581311 0.765111 0.590731 O\n0.804614 0.530048 0.092468 O\n0.441731 0.251189 0.998812 O\n0.582022 0.742714 0.996104 O\n0.209080 0.487471 0.923958 O\n0.516180 0.570904 0.771889 O\n0.738844 0.298743 0.808053 O\n0.665616 0.046457 0.417298 O\n0.663104 0.940650 0.844841 O\n0.366586 0.688053 0.384873 O\n0.474495 0.404075 0.223056 O\n0.726056 0.184221 0.131468 O\n0.329018 0.029602 0.128883 O\n",
"nsites": 49,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Si",
"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 3.4529031345532815,
"density_atomic": 0.0831994933616133,
"volume": 588.9458940216058,
"volume_molar": 7.238194028208475,
"formula_full": "Mg1 Mn8 Si10 O30",
"formula_reduced": "MgMn8(SiO3)10",
"formula_anonymous": "AB8C10D30",
"energy": -414.92001783,
"energy_per_atom": -8.467755465918367,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.044000Z",
"spacegroup": 1
},
{
"id": "mp-27924",
"created_at": "2022-09-04T14:39:50.041921Z",
"structure_string": "Tb2 Br2\n1.0\n10.833874 -1.919025 0.000000\n10.833874 1.919025 0.000000\n10.493953 0.000000 3.306421\nTb Br\n2 2\ndirect\n0.876540 0.876540 0.876540 Tb\n0.123460 0.123460 0.123460 Tb\n0.602663 0.602663 0.602663 Br\n0.397337 0.397337 0.397337 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Br"
],
"chemical_system": "Br-Tb",
"density": 5.76918187791384,
"density_atomic": 0.02909426781159406,
"volume": 137.4841266294387,
"volume_molar": 20.698719070703604,
"formula_full": "Tb2 Br2",
"formula_reduced": "TbBr",
"formula_anonymous": "AB",
"energy": -18.51216394,
"energy_per_atom": -4.628040985,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -17.44416394,
"band_gap": 0.0,
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"total_magnetization": 1.4342671,
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"updated_at": "2021-11-28T01:34:36.701000Z",
"spacegroup": 166
},
{
"id": "mp-1194613",
"created_at": "2022-09-04T14:39:50.046689Z",
"structure_string": "Fe4 H48 C8 N8 Cl16\n1.0\n7.302962 0.000000 0.000000\n0.000000 7.302962 0.000000\n0.000000 0.000000 19.493083\nFe H C N Cl\n4 48 8 8 16\ndirect\n0.750000 0.250000 0.250000 Fe\n0.250000 0.750000 0.250000 Fe\n0.250000 0.250000 0.750000 Fe\n0.750000 0.750000 0.750000 Fe\n0.820007 0.320007 0.668222 H\n0.179993 0.679993 0.668222 H\n0.320007 0.179993 0.331778 H\n0.679993 0.820007 0.331778 H\n0.679993 0.179993 0.831778 H\n0.320007 0.820007 0.831778 H\n0.179993 0.320007 0.168222 H\n0.820007 0.679993 0.168222 H\n0.601947 0.263218 0.649402 H\n0.398053 0.736782 0.649402 H\n0.101947 0.236782 0.350598 H\n0.898053 0.763218 0.350598 H\n0.898053 0.236782 0.850598 H\n0.101947 0.763218 0.850598 H\n0.398053 0.263218 0.149402 H\n0.601947 0.736782 0.149402 H\n0.763218 0.101947 0.649402 H\n0.236782 0.898053 0.649402 H\n0.263218 0.398053 0.350598 H\n0.736782 0.601947 0.350598 H\n0.736782 0.398053 0.850598 H\n0.263218 0.601947 0.850598 H\n0.236782 0.101947 0.149402 H\n0.763218 0.898053 0.149402 H\n0.684371 0.184371 0.531965 H\n0.315629 0.815629 0.531965 H\n0.184371 0.315629 0.468035 H\n0.815629 0.684371 0.468035 H\n0.815629 0.315629 0.968035 H\n0.184371 0.684371 0.968035 H\n0.315629 0.184371 0.031965 H\n0.684371 0.815629 0.031965 H\n0.741580 0.416653 0.552086 H\n0.258420 0.583347 0.552086 H\n0.241580 0.083347 0.447914 H\n0.758420 0.916653 0.447914 H\n0.758420 0.083347 0.947914 H\n0.241580 0.916653 0.947914 H\n0.258420 0.416653 0.052086 H\n0.741580 0.583347 0.052086 H\n0.916653 0.241580 0.552086 H\n0.083347 0.758420 0.552086 H\n0.416653 0.258420 0.447914 H\n0.583347 0.741580 0.447914 H\n0.583347 0.258420 0.947914 H\n0.416653 0.741580 0.947914 H\n0.083347 0.241580 0.052086 H\n0.916653 0.758420 0.052086 H\n0.772782 0.272782 0.563250 C\n0.227218 0.727218 0.563250 C\n0.272782 0.227218 0.436750 C\n0.727218 0.772782 0.436750 C\n0.727218 0.227218 0.936750 C\n0.272782 0.772782 0.936750 C\n0.227218 0.272782 0.063250 C\n0.772782 0.727218 0.063250 C\n0.737817 0.237817 0.637037 N\n0.262183 0.762183 0.637037 N\n0.237817 0.262183 0.362963 N\n0.762183 0.737817 0.362963 N\n0.762183 0.262183 0.862963 N\n0.237817 0.737817 0.862963 N\n0.262183 0.237817 0.137037 N\n0.737817 0.762183 0.137037 N\n0.782294 0.282294 0.371352 Cl\n0.217706 0.717706 0.371352 Cl\n0.282294 0.217706 0.628648 Cl\n0.717706 0.782294 0.628648 Cl\n0.717706 0.217706 0.128648 Cl\n0.282294 0.782294 0.128648 Cl\n0.217706 0.282294 0.871352 Cl\n0.782294 0.717706 0.871352 Cl\n0.000000 0.000000 0.250000 Cl\n0.500000 0.500000 0.750000 Cl\n0.500000 0.500000 0.250000 Cl\n0.000000 0.000000 0.750000 Cl\n0.500000 0.000000 0.271218 Cl\n0.000000 0.500000 0.728782 Cl\n0.000000 0.500000 0.228782 Cl\n0.500000 0.000000 0.771218 Cl\n",
"nsites": 84,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.6725483610630683,
"density_atomic": 0.08079801145874252,
"volume": 1039.6295463644237,
"volume_molar": 7.4533279362636975,
"formula_full": "Fe4 H48 C8 N8 Cl16",
"formula_reduced": "FeH12C2(NCl2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -418.07989107,
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"updated_at": "2021-11-28T01:34:35.590000Z",
"spacegroup": 138
},
{
"id": "mp-1095520",
"created_at": "2022-09-04T14:39:57.963893Z",
"structure_string": "K2 Pd4 O6\n1.0\n6.431608 -3.122880 0.000000\n6.431608 3.122880 0.000000\n4.915287 0.000000 5.192101\nK Pd O\n2 4 6\ndirect\n0.829711 0.829711 0.829711 K\n0.170289 0.170289 0.170289 K\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.886188 0.389841 0.886188 O\n0.886188 0.886188 0.389841 O\n0.389841 0.886188 0.886188 O\n0.113812 0.610159 0.113812 O\n0.113812 0.113812 0.610159 O\n0.610159 0.113812 0.113812 O\n",
"nsites": 12,
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"elements": [
"K",
"Pd",
"O"
],
"chemical_system": "K-O-Pd",
"density": 4.775957150534271,
"density_atomic": 0.057535150741944194,
"volume": 208.56815086523753,
"volume_molar": 10.466889688028136,
"formula_full": "K2 Pd4 O6",
"formula_reduced": "KPd2O3",
"formula_anonymous": "AB2C3",
"energy": -66.29260009000001,
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"updated_at": "2021-11-28T01:35:05.256000Z",
"spacegroup": 166
},
{
"id": "mp-1221042",
"created_at": "2022-09-04T14:39:50.053159Z",
"structure_string": "Na2 Ga12 Ag2 Te20\n1.0\n7.394894 7.358296 0.000000\n-7.394894 7.358296 0.000000\n0.000000 0.112467 10.460841\nNa Ga Ag Te\n2 12 2 20\ndirect\n0.499094 0.500906 0.500000 Na\n0.239056 0.760944 0.000000 Na\n0.425617 0.159984 0.878955 Ga\n0.159617 0.121089 0.575212 Ga\n0.122499 0.426830 0.840024 Ga\n0.878911 0.840383 0.424788 Ga\n0.573170 0.877501 0.159976 Ga\n0.840016 0.574383 0.121045 Ga\n0.661772 0.250727 0.165646 Ga\n0.252533 0.832937 0.339581 Ga\n0.833376 0.660125 0.749459 Ga\n0.167063 0.747467 0.660419 Ga\n0.339875 0.166624 0.250541 Ga\n0.749273 0.338228 0.834354 Ga\n0.698903 0.000109 0.699084 Ag\n0.999891 0.301097 0.300916 Ag\n0.170478 0.170893 0.829288 Te\n0.829107 0.829522 0.170712 Te\n0.431519 0.328884 0.070263 Te\n0.328253 0.929723 0.567984 Te\n0.929551 0.431820 0.671874 Te\n0.070277 0.671747 0.432016 Te\n0.568180 0.070449 0.328126 Te\n0.671116 0.568481 0.929737 Te\n0.570001 0.241819 0.682804 Te\n0.241152 0.316476 0.429095 Te\n0.317335 0.569259 0.755357 Te\n0.683524 0.758848 0.570905 Te\n0.430741 0.682665 0.244643 Te\n0.758181 0.429999 0.317196 Te\n0.997403 0.832109 0.826172 Te\n0.829340 0.170660 0.000000 Te\n0.167891 0.002597 0.173828 Te\n0.502511 0.921031 0.917951 Te\n0.918832 0.081168 0.500000 Te\n0.078969 0.497489 0.082049 Te\n",
"nsites": 36,
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"elements": [
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"Ga",
"Ag",
"Te"
],
"chemical_system": "Ag-Ga-Na-Te",
"density": 5.32454853619274,
"density_atomic": 0.031622536086271566,
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