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{
"id": "mp-37331",
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"structure_string": "Sr2 Co2 O5\n1.0\n-3.221520 3.221520 3.605472\n3.221520 -3.221520 3.605472\n3.221520 3.221520 -3.605472\nSr Co O\n2 2 5\ndirect\n0.202168 0.202168 0.000000 Sr\n0.797832 0.797832 0.000000 Sr\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
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"structure_string": "Ti4 Mn12 O32\n1.0\n8.275509 0.000000 0.000000\n0.000000 8.275509 0.000000\n0.000000 0.000000 8.275509\nTi Mn O\n4 12 32\ndirect\n0.125000 0.875000 0.375000 Ti\n0.375000 0.125000 0.875000 Ti\n0.625000 0.625000 0.625000 Ti\n0.875000 0.375000 0.125000 Ti\n0.122282 0.127718 0.625000 Mn\n0.125000 0.377718 0.872282 Mn\n0.127718 0.625000 0.122282 Mn\n0.372282 0.375000 0.622282 Mn\n0.375000 0.622282 0.372282 Mn\n0.377718 0.872282 0.125000 Mn\n0.622282 0.372282 0.375000 Mn\n0.625000 0.122282 0.127718 Mn\n0.627718 0.875000 0.877718 Mn\n0.872282 0.125000 0.377718 Mn\n0.875000 0.877718 0.627718 Mn\n0.877718 0.627718 0.875000 Mn\n0.105971 0.113976 0.391031 O\n0.108969 0.894029 0.613976 O\n0.111520 0.611520 0.888480 O\n0.136024 0.144029 0.858969 O\n0.113976 0.391031 0.105971 O\n0.138480 0.361520 0.638480 O\n0.141031 0.636024 0.355971 O\n0.144029 0.858969 0.136024 O\n0.355971 0.141031 0.636024 O\n0.358969 0.363976 0.855971 O\n0.361520 0.638480 0.138480 O\n0.386024 0.608969 0.605971 O\n0.363976 0.855971 0.358969 O\n0.388480 0.388480 0.388480 O\n0.391031 0.105971 0.113976 O\n0.394029 0.886024 0.891031 O\n0.605971 0.386024 0.608969 O\n0.608969 0.605971 0.386024 O\n0.611520 0.888480 0.111520 O\n0.636024 0.355971 0.141031 O\n0.613976 0.108969 0.894029 O\n0.638480 0.138480 0.361520 O\n0.641031 0.863976 0.644029 O\n0.644029 0.641031 0.863976 O\n0.855971 0.358969 0.363976 O\n0.858969 0.136024 0.144029 O\n0.861520 0.861520 0.861520 O\n0.886024 0.891031 0.394029 O\n0.863976 0.644029 0.641031 O\n0.888480 0.111520 0.611520 O\n0.891031 0.394029 0.886024 O\n0.894029 0.613976 0.108969 O\n",
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{
"id": "mp-1028277",
"created_at": "2022-09-04T14:39:21.949020Z",
"structure_string": "Hf1 Mg14 V1\n1.0\n6.341964 0.000000 0.000000\n-3.170982 5.492301 -0.000000\n-0.000000 0.000000 10.199388\nHf Mg V\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.167865 0.833932 0.125000 Mg\n0.173486 0.836742 0.625000 Mg\n0.666068 0.332135 0.125000 Mg\n0.663258 0.326514 0.625000 Mg\n0.666068 0.833932 0.125000 Mg\n0.663258 0.836742 0.625000 Mg\n0.328894 0.171106 0.371896 Mg\n0.328894 0.171106 0.878104 Mg\n0.328894 0.657790 0.371896 Mg\n0.328894 0.657790 0.878104 Mg\n0.842210 0.171106 0.371896 Mg\n0.842210 0.171106 0.878104 Mg\n0.833333 0.666667 0.378941 Mg\n0.833333 0.666667 0.871059 Mg\n0.166667 0.333333 0.125000 V\n",
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"density": 2.6628349247888456,
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"updated_at": "2021-11-28T01:34:35.137000Z",
"spacegroup": 187
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{
"id": "mp-1236388",
"created_at": "2022-09-04T14:39:21.957747Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.676855 -0.147310 -2.482415\n-2.516948 6.764619 0.015866\n-0.560955 -0.086411 4.790047\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.445818 0.968138 0.903619 Li\n0.165298 0.681275 0.189295 Al\n0.830375 0.314083 0.805349 Al\n0.155657 0.490276 0.739376 H\n0.843120 0.505083 0.258787 H\n0.101433 0.858714 0.731355 H\n0.883384 0.134757 0.261254 H\n0.737777 0.788487 0.732298 Pb\n0.259091 0.221999 0.253489 Pb\n0.100673 0.466779 0.891339 O\n0.899765 0.530324 0.108452 O\n0.077631 0.860214 0.915905 O\n0.918332 0.138221 0.086143 O\n0.215571 0.865699 0.503212 F\n0.794681 0.129976 0.511699 F\n0.271329 0.544417 0.499774 F\n0.733541 0.456936 0.499525 F\n0.406913 0.810040 0.197471 F\n0.586694 0.188287 0.786660 F\n",
"nsites": 19,
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"elements": [
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{
"id": "mp-1095470",
"created_at": "2022-09-04T14:39:21.967169Z",
"structure_string": "Eu4 Zn2 Ge6\n1.0\n2.144203 -3.713868 0.000000\n2.144203 3.713868 0.000000\n0.000000 0.000000 17.720332\nEu Zn Ge\n4 2 6\ndirect\n0.000000 0.000000 0.371365 Eu\n0.000000 0.000000 0.628635 Eu\n0.000000 0.000000 0.871365 Eu\n0.000000 0.000000 0.128635 Eu\n0.333333 0.666667 0.250000 Zn\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n0.333333 0.666667 0.475071 Ge\n0.666667 0.333333 0.524929 Ge\n0.666667 0.333333 0.975071 Ge\n0.333333 0.666667 0.024929 Ge\n",
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"density_atomic": 0.042519390742840904,
"volume": 282.22417561381616,
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"formula_full": "Eu4 Zn2 Ge6",
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{
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"structure_string": "Hf3 N2\n1.0\n7.842849 -1.609602 0.000000\n7.842849 1.609602 0.000000\n7.512508 0.000000 2.768272\nHf N\n3 2\ndirect\n0.779105 0.779105 0.779105 Hf\n0.220895 0.220895 0.220895 Hf\n0.000000 0.000000 0.000000 Hf\n0.611582 0.611582 0.611582 N\n0.388418 0.388418 0.388418 N\n",
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{
"id": "mp-1079228",
"created_at": "2022-09-04T14:39:22.007719Z",
"structure_string": "Ga4 Bi1 As3\n1.0\n5.940395 0.000000 0.000000\n0.000000 5.940395 0.000000\n0.000000 0.000000 5.940395\nGa Bi As\n4 1 3\ndirect\n0.260721 0.260721 0.260721 Ga\n0.260721 0.739279 0.739279 Ga\n0.739279 0.260721 0.739279 Ga\n0.739279 0.739279 0.260721 Ga\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 As\n0.500000 0.000000 0.500000 As\n0.000000 0.500000 0.500000 As\n",
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{
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"structure_string": "Er4 Mn8 O12\n1.0\n5.978324 0.000000 0.000000\n0.000000 6.439700 0.000000\n0.000000 0.000000 9.210688\nEr Mn O\n4 8 12\ndirect\n0.500000 0.391585 0.330792 Er\n0.500000 0.608415 0.669208 Er\n0.500000 0.108415 0.830792 Er\n0.500000 0.891585 0.169208 Er\n0.236363 0.000000 0.500000 Mn\n0.763637 0.000000 0.500000 Mn\n0.763637 0.500000 0.000000 Mn\n0.236363 0.500000 0.000000 Mn\n0.000000 0.099429 0.151208 Mn\n0.000000 0.900571 0.848792 Mn\n0.000000 0.400571 0.651208 Mn\n0.000000 0.599429 0.348792 Mn\n0.269433 0.104168 0.302296 O\n0.730567 0.895832 0.697704 O\n0.269433 0.895832 0.697704 O\n0.730567 0.395832 0.802296 O\n0.730567 0.104168 0.302296 O\n0.269433 0.604168 0.197704 O\n0.730567 0.604168 0.197704 O\n0.269433 0.395832 0.802296 O\n0.258341 0.000000 0.000000 O\n0.741659 0.000000 0.000000 O\n0.741659 0.500000 0.500000 O\n0.258341 0.500000 0.500000 O\n",
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{
"id": "mp-775485",
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"structure_string": "Bi18 P6 O42\n1.0\n6.815421 6.525563 0.000000\n-6.815421 6.525563 0.000000\n0.000000 3.931446 11.644023\nBi P O\n18 6 42\ndirect\n0.145758 0.483345 0.054541 Bi\n0.483345 0.145758 0.054541 Bi\n0.190081 0.501528 0.378180 Bi\n0.501528 0.190081 0.378180 Bi\n0.190605 0.850235 0.159998 Bi\n0.850235 0.190605 0.159998 Bi\n0.508548 0.200086 0.718170 Bi\n0.200086 0.508548 0.718170 Bi\n0.133804 0.827591 0.498241 Bi\n0.827591 0.133804 0.498241 Bi\n0.145842 0.835098 0.837091 Bi\n0.835098 0.145842 0.837091 Bi\n0.844234 0.499823 0.302773 Bi\n0.499823 0.844234 0.302773 Bi\n0.481120 0.854050 0.609402 Bi\n0.854050 0.481120 0.609402 Bi\n0.491352 0.836254 0.915295 Bi\n0.836254 0.491352 0.915295 Bi\n0.170182 0.170182 0.287278 P\n0.165890 0.165890 0.924599 P\n0.504822 0.504822 0.488554 P\n0.500623 0.500623 0.872122 P\n0.839380 0.839380 0.343432 P\n0.834951 0.834951 0.726734 P\n0.075744 0.075744 0.401855 O\n0.260759 0.070619 0.219011 O\n0.070619 0.260759 0.219011 O\n0.052876 0.052876 0.906032 O\n0.281339 0.281339 0.309396 O\n0.585077 0.093670 0.225051 O\n0.093670 0.585077 0.225051 O\n0.076136 0.267605 0.990773 O\n0.267605 0.076136 0.990773 O\n0.257997 0.257997 0.807963 O\n0.104146 0.564907 0.553419 O\n0.564907 0.104146 0.553419 O\n0.401982 0.401982 0.597248 O\n0.474256 0.474256 0.375957 O\n0.583054 0.078295 0.885365 O\n0.078295 0.583054 0.885365 O\n0.257693 0.754551 0.330529 O\n0.754551 0.257693 0.330529 O\n0.389569 0.389569 0.970740 O\n0.893695 0.442244 0.105438 O\n0.442244 0.893695 0.105438 O\n0.232348 0.769477 0.662217 O\n0.769477 0.232348 0.662217 O\n0.664360 0.472252 0.491402 O\n0.472252 0.664360 0.491402 O\n0.606726 0.416564 0.798552 O\n0.416564 0.606726 0.798552 O\n0.751593 0.243082 0.989785 O\n0.243082 0.751593 0.989785 O\n0.951201 0.389179 0.445139 O\n0.389179 0.951201 0.445139 O\n0.742904 0.742904 0.293501 O\n0.591566 0.591566 0.930546 O\n0.947980 0.385532 0.769282 O\n0.385532 0.947980 0.769282 O\n0.927321 0.736840 0.416161 O\n0.736840 0.927321 0.416161 O\n0.868654 0.677035 0.719333 O\n0.677035 0.868654 0.719333 O\n0.946276 0.946276 0.239421 O\n0.859341 0.859341 0.842649 O\n0.943293 0.943293 0.623353 O\n",
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"formula_reduced": "Bi3PO7",
"formula_anonymous": "AB3C7",
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},
{
"id": "mp-1174640",
"created_at": "2022-09-04T14:39:21.882816Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.446796 4.907511 0.000000\n-1.446796 4.907511 0.000000\n0.000000 2.548691 18.164030\nLi Mn Co O\n8 2 4 14\ndirect\n0.500000 0.500000 0.500000 Li\n0.928072 0.928072 0.653734 Li\n0.364444 0.364444 0.795650 Li\n0.794797 0.794797 0.935943 Li\n0.205203 0.205203 0.064057 Li\n0.635556 0.635556 0.204350 Li\n0.071928 0.071928 0.346266 Li\n0.500000 0.500000 0.000000 Li\n0.784890 0.784890 0.425102 Mn\n0.215110 0.215110 0.574898 Mn\n0.643292 0.643292 0.722682 Co\n0.081306 0.081306 0.872441 Co\n0.918694 0.918694 0.127559 Co\n0.356708 0.356708 0.277318 Co\n0.415536 0.415536 0.396306 O\n0.841529 0.841529 0.535834 O\n0.277104 0.277104 0.676478 O\n0.706221 0.706221 0.820391 O\n0.145935 0.145935 0.958330 O\n0.552187 0.552187 0.110157 O\n0.985324 0.985324 0.252901 O\n0.584464 0.584464 0.603694 O\n0.014676 0.014676 0.747099 O\n0.447813 0.447813 0.889843 O\n0.854065 0.854065 0.041670 O\n0.293779 0.293779 0.179609 O\n0.722896 0.722896 0.323522 O\n0.158471 0.158471 0.464166 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0244597520374255,
"density_atomic": 0.10855435320467569,
"volume": 257.93530313065304,
"volume_molar": 5.547581080093076,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"updated_at": "2021-11-28T01:34:38.518000Z",
"spacegroup": 12
},
{
"id": "mp-985579",
"created_at": "2022-09-04T14:39:21.902462Z",
"structure_string": "Al1 Fe2\n1.0\n2.067461 -3.580948 0.000000\n2.067461 3.580948 0.000000\n0.000000 0.000000 2.552202\nAl Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.500000 Fe\n",
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"elements": [
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"Fe"
],
"chemical_system": "Al-Fe",
"density": 6.093348966420929,
"density_atomic": 0.0793854432396159,
"volume": 37.79030358178945,
"volume_molar": 7.58595091775561,
"formula_full": "Al1 Fe2",
"formula_reduced": "AlFe2",
"formula_anonymous": "AB2",
"energy": -21.10963092,
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"updated_at": "2021-11-28T01:34:35.997000Z",
"spacegroup": 191
}
]
}