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{
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{
"id": "mp-19087",
"created_at": "2022-09-04T14:47:09.985801Z",
"structure_string": "Na3 Co2 Sb1 O6\n1.0\n-2.873488 4.521797 -0.859004\n-0.021179 -0.002534 5.723232\n5.344743 0.004059 -0.876955\nNa Co Sb O\n3 2 1 6\ndirect\n0.500826 0.500516 0.499370 Na\n0.826050 0.499899 0.174029 Na\n0.173092 0.499527 0.826835 Na\n0.665081 0.000160 0.333129 Co\n0.333837 0.999944 0.666436 Co\n0.999490 0.999918 0.999260 Sb\n0.755238 0.204072 0.753722 O\n0.247758 0.797494 0.247380 O\n0.930530 0.793394 0.615070 O\n0.383255 0.204738 0.067814 O\n0.616923 0.794704 0.932125 O\n0.067920 0.205635 0.384831 O\n",
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"formula_full": "Na3 Co2 Sb1 O6",
"formula_reduced": "Na3Co2SbO6",
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"spacegroup": 12
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{
"id": "mp-1216326",
"created_at": "2022-09-04T14:47:09.983596Z",
"structure_string": "U4 Al4 Fe4\n1.0\n2.613993 -4.344963 0.000000\n2.613993 4.344963 0.000000\n0.000000 0.000000 8.528641\nU Al Fe\n4 4 4\ndirect\n0.658092 0.341908 0.322136 U\n0.350746 0.649254 0.223343 U\n0.350746 0.649254 0.776657 U\n0.658092 0.341908 0.677864 U\n0.145883 0.854117 0.500000 Al\n0.337973 0.155105 0.000000 Al\n0.844895 0.662027 0.000000 Al\n0.841560 0.158440 0.000000 Al\n0.004481 0.995519 0.246733 Fe\n0.004481 0.995519 0.753267 Fe\n0.653957 0.851708 0.500000 Fe\n0.148292 0.346043 0.500000 Fe\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Fe-U",
"density": 11.00064564116476,
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"formula_full": "U4 Al4 Fe4",
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"updated_at": "2021-11-28T01:37:57.895000Z",
"spacegroup": 38
},
{
"id": "mp-1207431",
"created_at": "2022-09-04T14:47:09.979397Z",
"structure_string": "Zr18 Ni2 Mo8 O6\n1.0\n4.374478 -7.576818 0.000000\n4.374478 7.576818 0.000000\n0.000000 0.000000 8.713866\nZr Ni Mo O\n18 2 8 6\ndirect\n0.204114 0.408227 0.052820 Zr\n0.795886 0.591773 0.947180 Zr\n0.591773 0.795886 0.052820 Zr\n0.795886 0.591773 0.552820 Zr\n0.408227 0.204114 0.947180 Zr\n0.204114 0.408227 0.447180 Zr\n0.204114 0.795886 0.052820 Zr\n0.408227 0.204114 0.552820 Zr\n0.795886 0.204114 0.947180 Zr\n0.591773 0.795886 0.447180 Zr\n0.795886 0.204114 0.552820 Zr\n0.204114 0.795886 0.447180 Zr\n0.540990 0.081980 0.250000 Zr\n0.459010 0.918020 0.750000 Zr\n0.918020 0.459010 0.250000 Zr\n0.081980 0.540990 0.750000 Zr\n0.540990 0.459010 0.250000 Zr\n0.459010 0.540990 0.750000 Zr\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.891550 0.783099 0.250000 Mo\n0.108450 0.216901 0.750000 Mo\n0.216901 0.108450 0.250000 Mo\n0.783099 0.891550 0.750000 Mo\n0.891550 0.108450 0.250000 Mo\n0.108450 0.891550 0.750000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-Ni-O-Zr",
"density": 7.540197022652821,
"density_atomic": 0.05886063623318522,
"volume": 577.6356182305592,
"volume_molar": 10.231185296982499,
"formula_full": "Zr18 Ni2 Mo8 O6",
"formula_reduced": "Zr9NiMo4O3",
"formula_anonymous": "AB3C4D9",
"energy": -302.66730617,
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"spacegroup": 194
},
{
"id": "mp-707274",
"created_at": "2022-09-04T14:47:09.974271Z",
"structure_string": "H26 Se4 N6 O16\n1.0\n3.065724 5.306755 0.000000\n-3.065724 5.306755 0.000000\n0.000000 4.299379 15.657012\nH Se N O\n26 4 6 16\ndirect\n0.387932 0.710150 0.784302 H\n0.710150 0.387932 0.284302 H\n0.612068 0.289850 0.215698 H\n0.289850 0.612068 0.715698 H\n0.082441 0.782460 0.793185 H\n0.782460 0.082441 0.293185 H\n0.917559 0.217540 0.206815 H\n0.217540 0.917559 0.706815 H\n0.309180 0.658046 0.066300 H\n0.658046 0.309180 0.566300 H\n0.690820 0.341954 0.933700 H\n0.341954 0.690820 0.433700 H\n0.166378 0.472819 0.071337 H\n0.472819 0.166378 0.571337 H\n0.833622 0.527181 0.928663 H\n0.527181 0.833622 0.428663 H\n0.171729 0.680847 0.983111 H\n0.680847 0.171729 0.483111 H\n0.828271 0.319153 0.016889 H\n0.319153 0.828271 0.516889 H\n0.986977 0.792730 0.073891 H\n0.792730 0.986977 0.573891 H\n0.013023 0.207270 0.926109 H\n0.207270 0.013023 0.426109 H\n0.734001 0.265999 0.750000 H\n0.265999 0.734001 0.250000 H\n0.439497 0.948329 0.135924 Se\n0.948329 0.439497 0.635924 Se\n0.560503 0.051671 0.864076 Se\n0.051671 0.560503 0.364076 Se\n0.246306 0.753694 0.750000 N\n0.753694 0.246306 0.250000 N\n0.157903 0.651541 0.048426 N\n0.651541 0.157903 0.548426 N\n0.842097 0.348459 0.951574 N\n0.348459 0.842097 0.451574 N\n0.386408 0.848671 0.243231 O\n0.848671 0.386408 0.743231 O\n0.613592 0.151329 0.756769 O\n0.151329 0.613592 0.256769 O\n0.645688 0.058708 0.121333 O\n0.058708 0.645688 0.621333 O\n0.354312 0.941292 0.878667 O\n0.941292 0.354312 0.378667 O\n0.155241 0.176708 0.108899 O\n0.176708 0.155241 0.608899 O\n0.844759 0.823292 0.891101 O\n0.823292 0.844759 0.391101 O\n0.556305 0.695385 0.086084 O\n0.695385 0.556305 0.586084 O\n0.443695 0.304615 0.913916 O\n0.304615 0.443695 0.413916 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 2.223215473473612,
"density_atomic": 0.10207100056265435,
"volume": 509.4493020873327,
"volume_molar": 5.899952706257076,
"formula_full": "H26 Se4 N6 O16",
"formula_reduced": "H13Se2N3O8",
"formula_anonymous": "A2B3C8D13",
"energy": -278.62229146000004,
"energy_per_atom": -5.358120989615386,
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"updated_at": "2021-11-28T01:37:53.053000Z",
"spacegroup": 15
},
{
"id": "mp-24606",
"created_at": "2022-09-04T14:47:09.962569Z",
"structure_string": "Rb4 Mg2 H16 C4 O20\n1.0\n6.522210 0.000000 0.000000\n0.000000 7.162790 0.000000\n0.000000 5.229333 11.191366\nRb Mg H C O\n4 2 16 4 20\ndirect\n0.647965 0.247716 0.175862 Rb\n0.147965 0.752284 0.324138 Rb\n0.352035 0.752284 0.824138 Rb\n0.852035 0.247716 0.675862 Rb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.679729 0.293185 0.914478 H\n0.179729 0.706815 0.585522 H\n0.320271 0.706815 0.085522 H\n0.820271 0.293185 0.414478 H\n0.884688 0.426193 0.877875 H\n0.384688 0.573807 0.622125 H\n0.655128 0.799930 0.365057 H\n0.155128 0.200070 0.134943 H\n0.344872 0.200070 0.634943 H\n0.615312 0.426193 0.377875 H\n0.706413 0.800678 0.977510 H\n0.206413 0.199322 0.522490 H\n0.293587 0.199322 0.022490 H\n0.793587 0.800678 0.477510 H\n0.115312 0.573807 0.122125 H\n0.844872 0.799930 0.865057 H\n0.651139 0.753199 0.174847 C\n0.848861 0.753199 0.674847 C\n0.348861 0.246801 0.825153 C\n0.151139 0.246801 0.325153 C\n0.168431 0.713850 0.069577 O\n0.574278 0.691869 0.097377 O\n0.699398 0.885337 0.408394 O\n0.199398 0.114663 0.091606 O\n0.300602 0.114663 0.591606 O\n0.800602 0.885337 0.908394 O\n0.668431 0.286150 0.430423 O\n0.074278 0.308131 0.402623 O\n0.331569 0.713850 0.569577 O\n0.831569 0.286150 0.930423 O\n0.802350 0.882459 0.145430 O\n0.302350 0.117541 0.354570 O\n0.197650 0.117541 0.854570 O\n0.697650 0.882459 0.645430 O\n0.073999 0.316649 0.217938 O\n0.426001 0.316649 0.717938 O\n0.925722 0.691869 0.597377 O\n0.573999 0.683351 0.282062 O\n0.425722 0.308131 0.902623 O\n0.926001 0.683351 0.782062 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 2.4603017892913117,
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"formula_full": "Rb4 Mg2 H16 C4 O20",
"formula_reduced": "Rb2MgH8(CO5)2",
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{
"id": "mp-18636",
"created_at": "2022-09-04T14:47:09.961793Z",
"structure_string": "Ba6 Sn10\n1.0\n4.552268 -5.586985 0.000000\n4.552268 5.586985 0.000000\n0.000000 0.000000 11.319273\nBa Sn\n6 10\ndirect\n0.294663 0.705337 0.500000 Ba\n0.705337 0.294663 0.000000 Ba\n0.705337 0.294663 0.500000 Ba\n0.294663 0.705337 0.000000 Ba\n0.850399 0.850399 0.750000 Ba\n0.149601 0.149601 0.250000 Ba\n0.806878 0.806878 0.439642 Sn\n0.193122 0.193122 0.939642 Sn\n0.806878 0.806878 0.060358 Sn\n0.193122 0.193122 0.560358 Sn\n0.403774 0.019779 0.750000 Sn\n0.596226 0.980221 0.250000 Sn\n0.550657 0.550657 0.250000 Sn\n0.449343 0.449343 0.750000 Sn\n0.980221 0.596226 0.250000 Sn\n0.019779 0.403774 0.750000 Sn\n",
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"formula_full": "Ba6 Sn10",
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{
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"created_at": "2022-09-04T14:47:09.961724Z",
"structure_string": "Ba1 Nb1 Tc2\n1.0\n0.000000 3.405530 3.405530\n3.405530 0.000000 3.405530\n3.405530 3.405530 0.000000\nBa Nb Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n",
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"formula_full": "Ba1 Nb1 Tc2",
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{
"id": "mp-542737",
"created_at": "2022-09-04T14:47:09.961110Z",
"structure_string": "Ti4 Zn8 O16\n1.0\n6.075984 0.000000 0.000000\n0.000000 6.075984 0.000000\n0.000000 0.000000 8.515636\nTi Zn O\n4 8 16\ndirect\n0.500000 0.239276 0.000000 Ti\n0.760724 0.500000 0.250000 Ti\n0.239276 0.500000 0.750000 Ti\n0.500000 0.760724 0.500000 Ti\n0.252757 0.252757 0.375000 Zn\n0.747243 0.252757 0.625000 Zn\n0.252757 0.747243 0.125000 Zn\n0.747243 0.747243 0.875000 Zn\n0.000000 0.244894 0.000000 Zn\n0.755106 0.000000 0.250000 Zn\n0.244894 0.000000 0.750000 Zn\n0.000000 0.755106 0.500000 Zn\n0.973863 0.734282 0.249331 O\n0.265718 0.973863 0.499331 O\n0.734282 0.026137 0.999331 O\n0.973863 0.265718 0.250669 O\n0.026137 0.734282 0.750669 O\n0.026137 0.265718 0.749331 O\n0.734282 0.973863 0.500669 O\n0.265718 0.026137 0.000669 O\n0.514220 0.266332 0.231974 O\n0.733668 0.514220 0.481974 O\n0.266332 0.485780 0.981974 O\n0.514220 0.733668 0.268026 O\n0.485780 0.266332 0.768026 O\n0.485780 0.733668 0.731974 O\n0.266332 0.514220 0.518026 O\n0.733668 0.485780 0.018026 O\n",
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"volume": 314.37668663557724,
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"formula_full": "Ti4 Zn8 O16",
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{
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"created_at": "2022-09-04T14:47:09.960133Z",
"structure_string": "Mg1 Pa1 Au2\n1.0\n0.000000 3.496378 3.496378\n3.496378 0.000000 3.496378\n3.496378 3.496378 0.000000\nMg Pa Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Pa\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-20128",
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"structure_string": "Eu1 Mn2 As2\n1.0\n2.007402 -3.476923 0.000000\n2.007402 3.476923 0.000000\n0.000000 0.000000 7.124742\nEu Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.385679 Mn\n0.333333 0.666667 0.614321 Mn\n0.666667 0.333333 0.724843 As\n0.333333 0.666667 0.275157 As\n",
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"formula_full": "Eu1 Mn2 As2",
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},
{
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"created_at": "2022-09-04T14:47:09.957173Z",
"structure_string": "Tm12 Mn5 C15\n1.0\n0.000000 0.000000 -4.961186\n-5.169841 -8.954426 0.000000\n-5.169841 8.954426 0.000000\nTm Mn C\n12 5 15\ndirect\n0.500000 0.206064 0.206064 Tm\n0.500000 0.000000 0.793936 Tm\n0.500000 0.793936 0.000000 Tm\n0.000000 0.730816 0.185967 Tm\n0.000000 0.455152 0.269184 Tm\n0.000000 0.544848 0.814033 Tm\n0.000000 0.814033 0.544848 Tm\n0.000000 0.185967 0.730816 Tm\n0.000000 0.269184 0.455152 Tm\n0.500000 0.568832 0.568832 Tm\n0.500000 0.000000 0.431168 Tm\n0.500000 0.431168 0.000000 Tm\n0.000000 0.846877 0.846877 Mn\n0.000000 0.000000 0.153123 Mn\n0.000000 0.153123 0.000000 Mn\n0.500000 0.666667 0.333333 Mn\n0.500000 0.333333 0.666667 Mn\n0.000000 0.673747 0.673747 C\n0.000000 0.000000 0.326253 C\n0.000000 0.326253 0.000000 C\n0.000000 0.204482 0.204482 C\n0.000000 0.000000 0.795518 C\n0.000000 0.795518 0.000000 C\n0.000000 0.543035 0.543035 C\n0.000000 0.000000 0.456965 C\n0.000000 0.456965 0.000000 C\n0.500000 0.717272 0.191738 C\n0.500000 0.474465 0.282728 C\n0.500000 0.525535 0.808262 C\n0.500000 0.808262 0.525535 C\n0.500000 0.191738 0.717272 C\n0.500000 0.282728 0.474465 C\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "C-Mn-Tm",
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"formula_full": "Tm12 Mn5 C15",
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"updated_at": "2021-11-28T01:37:52.618000Z",
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},
{
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"structure_string": "Mg12 Zr2 Ti2\n1.0\n5.000343 0.000000 0.000000\n0.000000 6.310927 0.000000\n0.000000 0.000000 11.173781\nMg Zr Ti\n12 2 2\ndirect\n0.000000 0.259071 0.080234 Mg\n0.000000 0.740929 0.080234 Mg\n0.000000 0.000000 0.333952 Mg\n0.500000 0.744469 0.419012 Mg\n0.500000 0.255531 0.419012 Mg\n0.500000 0.000000 0.167061 Mg\n0.000000 0.759071 0.580234 Mg\n0.000000 0.240929 0.580234 Mg\n0.000000 0.500000 0.833952 Mg\n0.500000 0.244469 0.919012 Mg\n0.500000 0.755531 0.919012 Mg\n0.500000 0.500000 0.667061 Mg\n0.000000 0.500000 0.321541 Zr\n0.000000 0.000000 0.821541 Zr\n0.500000 0.500000 0.178954 Ti\n0.500000 0.000000 0.678954 Ti\n",
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"elements": [
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],
"chemical_system": "Mg-Ti-Zr",
"density": 2.6835546582648675,
"density_atomic": 0.045376069562607285,
"volume": 352.60876832719333,
"volume_molar": 13.271622725478675,
"formula_full": "Mg12 Zr2 Ti2",
"formula_reduced": "Mg6ZrTi",
"formula_anonymous": "ABC6",
"energy": -50.35561257,
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"updated_at": "2021-11-28T01:37:55.456000Z",
"spacegroup": 38
}
]
}