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{
"id": "mp-1041634",
"created_at": "2022-09-04T14:46:09.481279Z",
"structure_string": "Ca2 Ti2 P4 O14\n1.0\n6.242290 0.000000 0.000000\n2.500314 6.198754 0.000000\n0.292102 0.655535 7.223737\nCa Ti P O\n2 2 4 14\ndirect\n0.293707 0.713709 0.634433 Ca\n0.706293 0.286291 0.365567 Ca\n0.268049 0.127554 0.171458 Ti\n0.731951 0.872446 0.828542 Ti\n0.168429 0.657588 0.121415 P\n0.831571 0.342412 0.878585 P\n0.237583 0.218365 0.612223 P\n0.762417 0.781635 0.387777 P\n0.080315 0.732080 0.920242 O\n0.919685 0.267920 0.079758 O\n0.249268 0.814836 0.207221 O\n0.750732 0.185164 0.792779 O\n0.338237 0.420648 0.140743 O\n0.661763 0.579352 0.859257 O\n0.637043 0.630776 0.452385 O\n0.362957 0.369224 0.547615 O\n0.104984 0.168245 0.459812 O\n0.895016 0.831755 0.540188 O\n0.058313 0.350353 0.762917 O\n0.606336 0.998074 0.286315 O\n0.393664 0.001926 0.713685 O\n0.941687 0.649647 0.237083 O\n",
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"formula_full": "Ca2 Ti2 P4 O14",
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{
"id": "mp-1048047",
"created_at": "2022-09-04T14:46:09.517417Z",
"structure_string": "Mg2 Fe8 O18\n1.0\n8.240905 0.000000 0.000000\n0.000000 8.240905 0.000000\n0.000000 0.000000 5.258937\nMg Fe O\n2 8 18\ndirect\n0.000000 0.500000 0.815423 Mg\n0.500000 0.000000 0.184577 Mg\n0.910027 0.780369 0.373557 Fe\n0.780369 0.089973 0.626443 Fe\n0.280369 0.589973 0.373557 Fe\n0.410027 0.280369 0.626443 Fe\n0.089973 0.219631 0.373557 Fe\n0.719631 0.410027 0.373557 Fe\n0.589973 0.719631 0.626443 Fe\n0.219631 0.910027 0.626443 Fe\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.297064 0.942709 0.951564 O\n0.557291 0.797064 0.951564 O\n0.442709 0.202936 0.951564 O\n0.702936 0.057291 0.951564 O\n0.202936 0.557291 0.048436 O\n0.942709 0.702936 0.048436 O\n0.057291 0.297064 0.048436 O\n0.797064 0.442709 0.048436 O\n0.895557 0.297149 0.555666 O\n0.202851 0.395557 0.555666 O\n0.797149 0.604443 0.555666 O\n0.104443 0.702851 0.555666 O\n0.395557 0.797149 0.444334 O\n0.297149 0.104443 0.444334 O\n0.702851 0.895557 0.444334 O\n0.604443 0.202851 0.444334 O\n",
"nsites": 28,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Mg-O",
"density": 3.6421871869192555,
"density_atomic": 0.07839895029015154,
"volume": 357.14763904839367,
"volume_molar": 7.681404837325354,
"formula_full": "Mg2 Fe8 O18",
"formula_reduced": "MgFe4O9",
"formula_anonymous": "AB4C9",
"energy": -197.80906116,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:19.015000Z",
"spacegroup": 85
},
{
"id": "mp-865952",
"created_at": "2022-09-04T14:46:09.517675Z",
"structure_string": "Ac1 Tl1 Au2\n1.0\n0.000000 3.756255 3.756255\n3.756255 0.000000 3.756255\n3.756255 3.756255 0.000000\nAc Tl Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Tl\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"Tl",
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],
"chemical_system": "Ac-Au-Tl",
"density": 12.929281603094049,
"density_atomic": 0.03773677594746671,
"volume": 105.99739642751655,
"volume_molar": 15.958281037000644,
"formula_full": "Ac1 Tl1 Au2",
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"formula_anonymous": "ABC2",
"energy": -15.41500908,
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"updated_at": "2021-11-28T01:37:17.217000Z",
"spacegroup": 225
},
{
"id": "mp-684482",
"created_at": "2022-09-04T14:46:09.532667Z",
"structure_string": "Sn4 P12 O36\n1.0\n5.553297 0.000000 0.000000\n0.000000 10.627279 0.000000\n0.000000 0.000000 11.923487\nSn P O\n4 12 36\ndirect\n0.390280 0.886830 0.598677 Sn\n0.609720 0.386830 0.901323 Sn\n0.109720 0.113170 0.098677 Sn\n0.890280 0.613170 0.401323 Sn\n0.597573 0.280893 0.180893 P\n0.877140 0.354225 0.640754 P\n0.402427 0.780893 0.319107 P\n0.622860 0.645775 0.140754 P\n0.888029 0.078521 0.629043 P\n0.902427 0.719107 0.680893 P\n0.122860 0.854225 0.859246 P\n0.388029 0.421479 0.370957 P\n0.377140 0.145775 0.359246 P\n0.611971 0.921479 0.129043 P\n0.097573 0.219107 0.819107 P\n0.111971 0.578521 0.870957 P\n0.466106 0.008785 0.056389 O\n0.842451 0.283414 0.127095 O\n0.371575 0.282249 0.423498 O\n0.361724 0.535855 0.837511 O\n0.638276 0.035855 0.662489 O\n0.114729 0.726277 0.599726 O\n0.654134 0.367798 0.713686 O\n0.045102 0.949943 0.941563 O\n0.157549 0.783414 0.372905 O\n0.342451 0.216586 0.872905 O\n0.154134 0.132202 0.286314 O\n0.871575 0.217751 0.576502 O\n0.657549 0.716586 0.627095 O\n0.033894 0.991215 0.556389 O\n0.628425 0.782249 0.076502 O\n0.545102 0.550057 0.058437 O\n0.885271 0.226277 0.900274 O\n0.861724 0.964145 0.162489 O\n0.128425 0.717751 0.923498 O\n0.597260 0.168802 0.270807 O\n0.557140 0.400569 0.261103 O\n0.454898 0.050057 0.441563 O\n0.966106 0.491215 0.943611 O\n0.954898 0.449943 0.558437 O\n0.138276 0.464145 0.337511 O\n0.402740 0.668802 0.229193 O\n0.057140 0.099431 0.738897 O\n0.902740 0.831198 0.770807 O\n0.345866 0.867798 0.786314 O\n0.442860 0.900569 0.238897 O\n0.385271 0.273723 0.099726 O\n0.942860 0.599431 0.761103 O\n0.533894 0.508785 0.443611 O\n0.614729 0.773723 0.400274 O\n0.097260 0.331198 0.729193 O\n0.845866 0.632202 0.213686 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.356805582226905,
"density_atomic": 0.07389704596825422,
"volume": 703.6817144536323,
"volume_molar": 8.149366028226732,
"formula_full": "Sn4 P12 O36",
"formula_reduced": "Sn(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -381.75453668,
"energy_per_atom": -7.341433397692308,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:26.508000Z",
"spacegroup": 19
},
{
"id": "mp-1114168",
"created_at": "2022-09-04T14:46:09.550178Z",
"structure_string": "Rb2 Tl1 As1 I6\n1.0\n0.000000 6.170339 6.170339\n6.170339 0.000000 6.170339\n6.170339 6.170339 0.000000\nRb Tl As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.766360 0.233640 0.233640 I\n0.233640 0.233640 0.766360 I\n0.233640 0.766360 0.766360 I\n0.233640 0.766360 0.233640 I\n0.766360 0.233640 0.766360 I\n0.766360 0.766360 0.233640 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"As",
"I"
],
"chemical_system": "As-I-Rb-Tl",
"density": 4.2822835604154355,
"density_atomic": 0.021283494205296943,
"volume": 469.8476623970534,
"volume_molar": 28.294887587120144,
"formula_full": "Rb2 Tl1 As1 I6",
"formula_reduced": "Rb2TlAsI6",
"formula_anonymous": "ABC2D6",
"energy": -28.22893489,
"energy_per_atom": -2.822893489,
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"energy_uncorrected": -25.95493489,
"band_gap": 0.9147999999999998,
"is_gap_direct": true,
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"total_magnetization": 5.74e-05,
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"updated_at": "2021-11-28T01:37:20.192000Z",
"spacegroup": 225
},
{
"id": "mp-1194505",
"created_at": "2022-09-04T14:46:09.615965Z",
"structure_string": "Al2 Ni18 B16\n1.0\n3.560470 -4.055555 0.000000\n3.560470 4.055555 0.000000\n0.000000 0.000000 10.740959\nAl Ni B\n2 18 16\ndirect\n0.917722 0.082278 0.750000 Al\n0.082278 0.917722 0.250000 Al\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.712700 0.287300 0.919037 Ni\n0.287300 0.712700 0.080963 Ni\n0.712700 0.287300 0.580963 Ni\n0.287300 0.712700 0.419037 Ni\n0.398169 0.049522 0.750000 Ni\n0.049522 0.398169 0.250000 Ni\n0.601831 0.950478 0.250000 Ni\n0.950478 0.601831 0.750000 Ni\n0.623016 0.758842 0.885733 Ni\n0.758842 0.623016 0.114267 Ni\n0.623016 0.758842 0.614267 Ni\n0.758842 0.623016 0.385733 Ni\n0.376984 0.241158 0.114267 Ni\n0.241158 0.376984 0.885733 Ni\n0.376984 0.241158 0.385733 Ni\n0.241158 0.376984 0.614267 Ni\n0.569856 0.430144 0.750000 B\n0.430144 0.569856 0.250000 B\n0.354878 0.645122 0.750000 B\n0.645122 0.354878 0.250000 B\n0.779784 0.220216 0.379722 B\n0.220216 0.779784 0.620278 B\n0.779784 0.220216 0.120278 B\n0.220216 0.779784 0.879722 B\n0.383013 0.041078 0.948627 B\n0.041078 0.383013 0.051373 B\n0.383013 0.041078 0.551373 B\n0.041078 0.383013 0.448627 B\n0.616987 0.958922 0.051373 B\n0.958922 0.616987 0.948627 B\n0.616987 0.958922 0.448627 B\n0.958922 0.616987 0.551373 B\n",
"nsites": 36,
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"elements": [
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],
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"density": 6.8704836939709955,
"density_atomic": 0.11605712822006761,
"volume": 310.192062754963,
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"formula_full": "Al2 Ni18 B16",
"formula_reduced": "AlNi9B8",
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"energy": -228.70690877,
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"updated_at": "2021-11-28T01:37:15.396000Z",
"spacegroup": 63
},
{
"id": "mp-728793",
"created_at": "2022-09-04T14:46:09.629406Z",
"structure_string": "Mn2 H60 C16 N52 O36\n1.0\n9.571633 0.000000 0.000000\n-3.227882 12.674210 0.000000\n-3.558342 -5.166530 13.246710\nMn H C N O\n2 60 16 52 36\ndirect\n0.730510 0.667875 0.866277 Mn\n0.269490 0.332125 0.133723 Mn\n0.985390 0.725763 0.832550 H\n0.014610 0.274237 0.167450 H\n0.084006 0.671184 0.710675 H\n0.915994 0.328816 0.289325 H\n0.965476 0.568109 0.594929 H\n0.034524 0.431891 0.405071 H\n0.729033 0.468468 0.571484 H\n0.270967 0.531532 0.428516 H\n0.472256 0.514993 0.749100 H\n0.527744 0.485007 0.250900 H\n0.365660 0.399014 0.590520 H\n0.634340 0.600986 0.409480 H\n0.482197 0.375370 0.515057 H\n0.517803 0.624630 0.484943 H\n0.812278 0.491706 0.881633 H\n0.187722 0.508294 0.118367 H\n0.886362 0.433552 0.014052 H\n0.113638 0.566448 0.985948 H\n0.855299 0.495934 0.126204 H\n0.144701 0.504066 0.873796 H\n0.746843 0.624729 0.143649 H\n0.253157 0.375271 0.856351 H\n0.479382 0.670246 0.911678 H\n0.520618 0.329754 0.088322 H\n0.448640 0.715226 0.065155 H\n0.551360 0.284774 0.934845 H\n0.548856 0.673318 0.155837 H\n0.451144 0.326682 0.844163 H\n0.608906 0.766840 0.754122 H\n0.391094 0.233160 0.245878 H\n0.505290 0.908082 0.794015 H\n0.494710 0.091918 0.205985 H\n0.593415 0.019167 0.912255 H\n0.406585 0.980833 0.087745 H\n0.753114 0.996549 0.037033 H\n0.246886 0.003451 0.962967 H\n0.988157 0.780137 0.014547 H\n0.011843 0.219863 0.985453 H\n0.072188 0.944947 0.150208 H\n0.927812 0.055053 0.849792 H\n0.979708 0.040933 0.151086 H\n0.020292 0.959067 0.848914 H\n0.986872 0.160205 0.403339 H\n0.013128 0.839795 0.596661 H\n0.809499 0.176735 0.397283 H\n0.190501 0.823265 0.602717 H\n0.138945 0.154030 0.545125 H\n0.861055 0.845970 0.454875 H\n0.078923 0.143631 0.647576 H\n0.921077 0.856369 0.352424 H\n0.846021 0.174207 0.647994 H\n0.153979 0.825793 0.352006 H\n0.475070 0.074622 0.396812 H\n0.524930 0.925378 0.603188 H\n0.624033 0.018635 0.387392 H\n0.375967 0.981365 0.612608 H\n0.478608 0.174306 0.556434 H\n0.521392 0.825694 0.443566 H\n0.655207 0.240461 0.659724 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