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{
"id": "mp-1111241",
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{
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"formula_full": "Na1 Sm1 Mn1 W1 O6",
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{
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"structure_string": "Eu8 Sn4\n1.0\n5.416220 0.000000 0.000000\n0.000000 7.425283 0.000000\n0.000000 0.000000 10.114089\nEu Sn\n8 4\ndirect\n0.250000 0.685321 0.571742 Eu\n0.750000 0.314679 0.428258 Eu\n0.750000 0.814679 0.071742 Eu\n0.250000 0.185321 0.928258 Eu\n0.250000 0.528831 0.204023 Eu\n0.750000 0.471169 0.795977 Eu\n0.750000 0.971169 0.704023 Eu\n0.250000 0.028831 0.295977 Eu\n0.250000 0.726594 0.896090 Sn\n0.750000 0.273406 0.103910 Sn\n0.750000 0.773406 0.396090 Sn\n0.250000 0.226594 0.603910 Sn\n",
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"formula_full": "Eu8 Sn4",
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"spacegroup": 62
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{
"id": "mp-8921",
"created_at": "2022-09-04T14:48:28.931787Z",
"structure_string": "Cd4 P6 S1 N12\n1.0\n-4.279169 4.279169 4.279169\n4.279169 -4.279169 4.279169\n4.279169 4.279169 -4.279169\nCd P S N\n4 6 1 12\ndirect\n0.663799 0.000000 0.000000 Cd\n0.000000 0.000000 0.663799 Cd\n0.000000 0.663799 0.000000 Cd\n0.336201 0.336201 0.336201 Cd\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.750000 0.500000 0.250000 P\n0.250000 0.500000 0.750000 P\n0.500000 0.750000 0.250000 P\n0.500000 0.250000 0.750000 P\n0.000000 0.000000 0.000000 S\n0.710194 0.285168 0.285168 N\n0.285168 0.710194 0.285168 N\n0.289806 0.574974 0.574974 N\n0.574974 0.574974 0.289806 N\n0.425026 0.714832 0.000000 N\n0.000000 0.714832 0.425026 N\n0.574974 0.289806 0.574974 N\n0.714832 0.000000 0.425026 N\n0.425026 0.000000 0.714832 N\n0.714832 0.425026 0.000000 N\n0.285168 0.285168 0.710194 N\n0.000000 0.425026 0.714832 N\n",
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],
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"formula_full": "Cd4 P6 S1 N12",
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"formula_anonymous": "AB4C6D12",
"energy": -154.32389538,
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},
{
"id": "mp-1025508",
"created_at": "2022-09-04T14:48:28.685942Z",
"structure_string": "Er2 Ga4 Ni2\n1.0\n2.048219 -5.001628 0.000000\n2.048219 5.001628 0.000000\n0.000000 0.000000 6.662919\nEr Ga Ni\n2 4 2\ndirect\n0.571120 0.428880 0.250000 Er\n0.428880 0.571120 0.750000 Er\n0.857227 0.142773 0.054467 Ga\n0.142773 0.857227 0.945533 Ga\n0.142773 0.857227 0.554467 Ga\n0.857227 0.142773 0.445533 Ga\n0.286224 0.713776 0.250000 Ni\n0.713776 0.286224 0.750000 Ni\n",
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"density": 8.889215340120904,
"density_atomic": 0.05860135790705041,
"volume": 136.51560792651034,
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"formula_full": "Er2 Ga4 Ni2",
"formula_reduced": "ErGa2Ni",
"formula_anonymous": "ABC2",
"energy": -38.05121723,
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"updated_at": "2021-11-28T01:39:39.644000Z",
"spacegroup": 63
},
{
"id": "mp-1176767",
"created_at": "2022-09-04T14:48:28.945021Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n5.655040 0.000000 0.000000\n0.000000 8.472034 0.000000\n0.000000 0.000000 18.617069\nLi Cu P O\n12 12 12 48\ndirect\n0.673316 0.260774 0.000208 Li\n0.316592 0.771960 0.179380 Li\n0.714067 0.239959 0.155177 Li\n0.214067 0.739959 0.344823 Li\n0.816592 0.271960 0.320620 Li\n0.173316 0.760774 0.499792 Li\n0.673316 0.239226 0.500208 Li\n0.316592 0.728040 0.679380 Li\n0.714067 0.260041 0.655177 Li\n0.214067 0.760041 0.844823 Li\n0.816592 0.228040 0.820620 Li\n0.173316 0.739226 0.999792 Li\n0.825264 0.972974 0.068788 Cu\n0.160182 0.488382 0.103024 Cu\n0.758912 0.539435 0.233221 Cu\n0.258912 0.039435 0.266779 Cu\n0.660182 0.988382 0.396976 Cu\n0.325264 0.472974 0.431212 Cu\n0.825264 0.527026 0.568788 Cu\n0.160182 0.011618 0.603024 Cu\n0.758912 0.960565 0.733221 Cu\n0.258912 0.460565 0.766779 Cu\n0.660182 0.511618 0.896976 Cu\n0.325264 0.027026 0.931212 Cu\n0.673936 0.600947 0.068777 P\n0.259838 0.102411 0.092412 P\n0.771431 0.906917 0.239912 P\n0.271431 0.406917 0.260088 P\n0.759838 0.602411 0.407588 P\n0.173936 0.100947 0.431223 P\n0.673936 0.899053 0.568777 P\n0.259838 0.397589 0.592412 P\n0.771431 0.593083 0.739912 P\n0.271431 0.093083 0.760088 P\n0.759838 0.897589 0.907588 P\n0.173936 0.399053 0.931223 P\n0.656424 0.501276 0.000222 O\n0.287847 0.973686 0.032082 O\n0.450460 0.229371 0.087610 O\n0.008112 0.179234 0.083221 O\n0.839115 0.744305 0.062206 O\n0.425421 0.649765 0.095519 O\n0.793181 0.488348 0.126977 O\n0.277229 0.005132 0.163270 O\n0.765658 0.999458 0.169156 O\n0.161904 0.530339 0.205744 O\n0.524291 0.357049 0.236905 O\n0.110660 0.259990 0.261620 O\n0.610660 0.759990 0.238380 O\n0.024291 0.857049 0.263095 O\n0.661904 0.030339 0.294256 O\n0.265658 0.499458 0.330844 O\n0.777229 0.505132 0.336730 O\n0.293181 0.988348 0.373023 O\n0.925421 0.149765 0.404481 O\n0.339115 0.244305 0.437794 O\n0.508112 0.679234 0.416779 O\n0.950460 0.729371 0.412390 O\n0.787847 0.473686 0.467918 O\n0.156424 0.001276 0.499778 O\n0.656424 0.998724 0.500222 O\n0.287847 0.526314 0.532082 O\n0.450460 0.270629 0.587610 O\n0.008112 0.320766 0.583221 O\n0.839115 0.755695 0.562206 O\n0.425421 0.850235 0.595519 O\n0.793181 0.011652 0.626977 O\n0.277229 0.494868 0.663270 O\n0.765658 0.500542 0.669156 O\n0.161904 0.969661 0.705744 O\n0.524291 0.142951 0.736905 O\n0.110660 0.240010 0.761620 O\n0.610660 0.740010 0.738380 O\n0.024291 0.642951 0.763095 O\n0.661904 0.469661 0.794256 O\n0.265658 0.000542 0.830844 O\n0.777229 0.994868 0.836730 O\n0.293181 0.511652 0.873023 O\n0.925421 0.350235 0.904481 O\n0.339115 0.255695 0.937794 O\n0.508112 0.820766 0.916779 O\n0.950460 0.770629 0.912390 O\n0.787847 0.026314 0.967918 O\n0.156424 0.498724 0.999778 O\n",
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"formula_full": "Li12 Cu12 P12 O48",
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{
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"structure_string": "Hf3 As3 Os3\n1.0\n3.295873 -5.708620 0.000000\n3.295873 5.708620 0.000000\n0.000000 0.000000 3.982102\nHf As Os\n3 3 3\ndirect\n0.419648 0.419648 0.500000 Hf\n0.580352 0.000000 0.500000 Hf\n0.000000 0.580352 0.500000 Hf\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.000000 0.000000 0.500000 As\n0.753263 0.753263 0.000000 Os\n0.246737 0.000000 0.000000 Os\n0.000000 0.246737 0.000000 Os\n",
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{
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{
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{
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{
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"structure_string": "Ca4 As4 O16\n1.0\n7.015104 0.000000 0.000000\n0.544125 7.008764 0.000000\n1.093618 1.665098 7.000184\nCa As O\n4 4 16\ndirect\n0.567802 0.683643 0.267671 Ca\n0.432198 0.316357 0.732329 Ca\n0.156315 0.812434 0.653010 Ca\n0.843685 0.187566 0.346990 Ca\n0.622179 0.796794 0.711233 As\n0.377821 0.203206 0.288767 As\n0.064889 0.710298 0.191964 As\n0.935111 0.289702 0.808036 As\n0.664861 0.686872 0.942244 O\n0.335139 0.313128 0.057756 O\n0.501522 0.649005 0.614081 O\n0.498478 0.350995 0.385919 O\n0.834478 0.870602 0.571682 O\n0.165522 0.129398 0.428318 O\n0.457206 0.985862 0.730462 O\n0.542794 0.014138 0.269538 O\n0.197805 0.666856 0.984789 O\n0.802195 0.333144 0.015211 O\n0.891213 0.541757 0.285952 O\n0.108787 0.458243 0.714048 O\n0.933704 0.934579 0.143815 O\n0.066296 0.065421 0.856185 O\n0.224338 0.716280 0.345993 O\n0.775662 0.283720 0.654007 O\n",
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"elements": [
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],
"chemical_system": "As-Ca-O",
"density": 3.4543816674438865,
"density_atomic": 0.06973105494599777,
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"formula_full": "Ca4 As4 O16",
"formula_reduced": "CaAsO4",
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"updated_at": "2021-11-28T01:39:42.111000Z",
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},
{
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],
"chemical_system": "Ba-F-Yb",
"density": 6.256763280306028,
"density_atomic": 0.06499195524258261,
"volume": 738.5529458352175,
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"formula_full": "Ba8 Yb6 F34",
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"updated_at": "2021-11-28T01:39:55.554000Z",
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}
]
}