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{
"id": "mp-673854",
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"structure_string": "Nd4 V4 Sb12\n1.0\n6.244855 0.000000 0.000000\n0.000000 7.938952 0.000000\n0.000000 0.000000 10.305953\nNd V Sb\n4 4 12\ndirect\n0.750000 0.412273 0.251686 Nd\n0.750000 0.912273 0.748314 Nd\n0.250000 0.587727 0.748314 Nd\n0.250000 0.087727 0.251686 Nd\n0.500000 0.750000 0.454463 V\n0.500000 0.250000 0.545537 V\n0.000000 0.750000 0.454463 V\n0.000000 0.250000 0.545537 V\n0.000000 0.750000 0.191038 Sb\n0.250000 0.436677 0.078156 Sb\n0.250000 0.466296 0.410192 Sb\n0.500000 0.750000 0.191038 Sb\n0.500000 0.250000 0.808962 Sb\n0.750000 0.533704 0.589808 Sb\n0.750000 0.563323 0.921844 Sb\n0.750000 0.033704 0.410192 Sb\n0.750000 0.063323 0.078156 Sb\n0.000000 0.250000 0.808962 Sb\n0.250000 0.936677 0.921844 Sb\n0.250000 0.966296 0.589808 Sb\n",
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{
"id": "mp-25456",
"created_at": "2022-09-04T14:48:09.867312Z",
"structure_string": "Li4 Cu2 P2 C2 O14\n1.0\n6.285432 0.000000 0.000000\n0.000000 5.016738 0.000000\n0.000000 0.418695 8.442756\nLi Cu P C O\n4 2 2 2 14\ndirect\n0.996084 0.776841 0.755685 Li\n0.003916 0.223159 0.244315 Li\n0.496084 0.223159 0.244315 Li\n0.503916 0.776841 0.755685 Li\n0.750000 0.789272 0.349180 Cu\n0.250000 0.210728 0.650820 Cu\n0.250000 0.714936 0.420896 P\n0.750000 0.285064 0.579104 P\n0.750000 0.732909 0.055231 C\n0.250000 0.267091 0.944769 C\n0.750000 0.531241 0.159414 O\n0.750000 0.965920 0.116260 O\n0.250000 0.468759 0.840586 O\n0.942526 0.174651 0.675534 O\n0.557474 0.174651 0.675534 O\n0.750000 0.185921 0.408050 O\n0.250000 0.814079 0.591950 O\n0.442526 0.825349 0.324466 O\n0.057474 0.825349 0.324466 O\n0.250000 0.403123 0.433284 O\n0.750000 0.703770 0.907561 O\n0.250000 0.296230 0.092439 O\n0.750000 0.596877 0.566716 O\n0.250000 0.034080 0.883740 O\n",
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"elements": [
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],
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"density_atomic": 0.09015097972242282,
"volume": 266.22006853277264,
"volume_molar": 6.680061357671682,
"formula_full": "Li4 Cu2 P2 C2 O14",
"formula_reduced": "Li2CuPCO7",
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"energy": -164.18818908,
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"updated_at": "2021-11-28T01:38:24.016000Z",
"spacegroup": 11
},
{
"id": "mp-760911",
"created_at": "2022-09-04T14:48:16.493559Z",
"structure_string": "Na4 V4 P4 O20\n1.0\n0.000000 6.487828 -0.000004\n-0.000034 -0.000005 7.835412\n7.449181 0.000000 -0.000036\nNa V P O\n4 4 4 20\ndirect\n0.999983 0.499998 0.000015 Na\n0.500019 0.499999 0.000015 Na\n0.999967 0.000009 0.499987 Na\n0.500030 0.000011 0.499986 Na\n0.249999 0.712960 0.331222 V\n0.250001 0.787065 0.831237 V\n0.750000 0.213043 0.168515 V\n0.750001 0.286956 0.668548 V\n0.250000 0.105684 0.124227 P\n0.750000 0.605701 0.375818 P\n0.250000 0.394315 0.624260 P\n0.750001 0.894278 0.875781 P\n0.750000 0.991581 0.056432 O\n0.249999 0.491634 0.443618 O\n0.750000 0.508391 0.556447 O\n0.250001 0.008351 0.943639 O\n0.250000 0.679414 0.103794 O\n0.750000 0.179562 0.395944 O\n0.250000 0.820579 0.603914 O\n0.750000 0.320445 0.895953 O\n0.750000 0.477407 0.215779 O\n0.249999 0.977346 0.284234 O\n0.749999 0.022621 0.715761 O\n0.250000 0.522664 0.784230 O\n0.059007 0.225016 0.135853 O\n0.440994 0.225015 0.135854 O\n0.558936 0.724979 0.364323 O\n0.941063 0.724979 0.364324 O\n0.059000 0.274992 0.635891 O\n0.441000 0.274992 0.635890 O\n0.558960 0.775006 0.864256 O\n0.941042 0.775006 0.864255 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.243254871293068,
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"volume": 378.6776662565791,
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"formula_full": "Na4 V4 P4 O20",
"formula_reduced": "NaVPO5",
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"energy": -245.58991058,
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"total_magnetization": 3.1e-06,
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"updated_at": "2021-11-28T01:38:46.429000Z",
"spacegroup": 62
},
{
"id": "mp-585400",
"created_at": "2022-09-04T14:48:09.876102Z",
"structure_string": "Li6 Fe6 P6 O24\n1.0\n5.101856 -6.977540 0.000000\n5.101856 6.977540 0.000000\n-4.440956 0.000000 7.415720\nLi Fe P O\n6 6 6 24\ndirect\n0.891713 0.123788 0.720803 Li\n0.424333 0.210329 0.609070 Li\n0.609070 0.424333 0.210329 Li\n0.123788 0.720803 0.891713 Li\n0.210329 0.609070 0.424333 Li\n0.720803 0.891713 0.123788 Li\n0.457385 0.052047 0.230309 Fe\n0.768233 0.536733 0.943134 Fe\n0.052047 0.230309 0.457385 Fe\n0.943134 0.768233 0.536733 Fe\n0.230309 0.457385 0.052047 Fe\n0.536733 0.943134 0.768233 Fe\n0.280939 0.097036 0.875576 P\n0.789791 0.385174 0.572854 P\n0.875576 0.280939 0.097036 P\n0.385174 0.572854 0.789791 P\n0.572854 0.789791 0.385174 P\n0.097036 0.875576 0.280939 P\n0.968415 0.294630 0.969030 O\n0.399431 0.095432 0.771497 O\n0.080690 0.027185 0.740593 O\n0.904103 0.277572 0.591840 O\n0.289286 0.024623 0.352025 O\n0.740593 0.080690 0.027185 O\n0.681251 0.361764 0.685406 O\n0.654847 0.309327 0.372524 O\n0.309327 0.372524 0.654847 O\n0.915913 0.588949 0.646834 O\n0.771497 0.399431 0.095432 O\n0.352025 0.289286 0.024623 O\n0.588949 0.646834 0.915913 O\n0.277572 0.591840 0.904103 O\n0.024623 0.352025 0.289286 O\n0.361764 0.685406 0.681251 O\n0.685406 0.681251 0.361764 O\n0.372524 0.654847 0.309327 O\n0.646834 0.915913 0.588949 O\n0.969030 0.968415 0.294630 O\n0.294630 0.969030 0.968415 O\n0.095432 0.771497 0.399431 O\n0.591840 0.904103 0.277572 O\n0.027185 0.740593 0.080690 O\n",
"nsites": 42,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9769814793865983,
"density_atomic": 0.07954913102871368,
"volume": 527.9755976823917,
"volume_molar": 7.570341350210697,
"formula_full": "Li6 Fe6 P6 O24",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -317.22401524,
"energy_per_atom": -7.5529527438095245,
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"updated_at": "2021-11-28T01:38:31.508000Z",
"spacegroup": 146
},
{
"id": "mp-1191323",
"created_at": "2022-09-04T14:48:11.607904Z",
"structure_string": "Cu4 Mo4 O16\n1.0\n6.102334 0.007135 1.868180\n0.038138 7.024961 2.011394\n-0.009207 0.014055 7.512087\nCu Mo O\n4 4 16\ndirect\n0.185822 0.687888 0.159731 Cu\n0.814178 0.312112 0.840269 Cu\n0.807938 0.701257 0.496982 Cu\n0.192062 0.298743 0.503018 Cu\n0.783310 0.724940 0.003552 Mo\n0.216690 0.275060 0.996448 Mo\n0.215797 0.730579 0.639483 Mo\n0.784203 0.269421 0.360517 Mo\n0.144026 0.650756 0.923338 O\n0.855974 0.349244 0.076662 O\n0.497938 0.669288 0.577914 O\n0.502062 0.330712 0.422086 O\n0.861179 0.637551 0.247459 O\n0.138821 0.362449 0.752541 O\n0.499441 0.674612 0.085601 O\n0.500559 0.325388 0.914399 O\n0.130971 0.690147 0.428467 O\n0.869029 0.309853 0.571533 O\n0.785886 0.023546 0.404682 O\n0.214114 0.976454 0.595318 O\n0.798830 0.969350 0.957032 O\n0.201170 0.030650 0.042968 O\n0.858770 0.690770 0.747716 O\n0.141230 0.309230 0.252284 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.610261242642768,
"density_atomic": 0.07453873703438225,
"volume": 321.9802341020293,
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"formula_full": "Cu4 Mo4 O16",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:38:34.135000Z",
"spacegroup": 2
},
{
"id": "mp-1192567",
"created_at": "2022-09-04T14:48:09.885922Z",
"structure_string": "Mn2 Fe4 O8\n1.0\n2.983583 0.000000 0.000000\n-1.491791 4.928168 0.000000\n0.000000 0.000000 10.043976\nMn Fe O\n2 4 8\ndirect\n0.888737 0.277475 0.750000 Mn\n0.111263 0.722525 0.250000 Mn\n0.366793 0.233587 0.427569 Fe\n0.633207 0.766413 0.927569 Fe\n0.633207 0.766413 0.572431 Fe\n0.366793 0.233587 0.072431 Fe\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.453556 0.407111 0.250000 O\n0.546444 0.592889 0.750000 O\n0.730494 0.960988 0.388758 O\n0.269506 0.039012 0.888758 O\n0.269506 0.039012 0.611242 O\n0.730494 0.960988 0.111242 O\n",
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],
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"volume": 147.68258809678318,
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"spacegroup": 63
},
{
"id": "mp-683773",
"created_at": "2022-09-04T14:48:09.886645Z",
"structure_string": "Na24 Co24 P24 O96\n1.0\n5.131649 -8.888277 0.000000\n5.131649 8.888277 0.000000\n0.000000 0.000000 24.094264\nNa Co P O\n24 24 24 96\ndirect\n0.968169 0.962083 0.588645 Na\n0.505167 0.064208 0.747953 Na\n0.047322 0.514220 0.253777 Na\n0.533102 0.047322 0.087110 Na\n0.514220 0.466898 0.420443 Na\n0.510438 0.547437 0.254091 Na\n0.489562 0.452563 0.754091 Na\n0.485780 0.533102 0.920443 Na\n0.064208 0.559042 0.914619 Na\n0.962083 0.993914 0.755312 Na\n0.993914 0.031831 0.921978 Na\n0.440958 0.505167 0.581286 Na\n0.559042 0.494833 0.081286 Na\n0.031831 0.037917 0.088645 Na\n0.935792 0.440958 0.414619 Na\n0.494833 0.935792 0.247953 Na\n0.466898 0.952678 0.587110 Na\n0.452563 0.963001 0.920757 Na\n0.006086 0.968169 0.421978 Na\n0.952678 0.485780 0.753777 Na\n0.547437 0.036999 0.420757 Na\n0.963001 0.510438 0.087424 Na\n0.037917 0.006086 0.255312 Na\n0.036999 0.489562 0.587424 Na\n0.148456 0.833911 0.682570 Co\n0.882827 0.699033 0.179161 Co\n0.657093 0.328641 0.650327 Co\n0.380886 0.172773 0.208763 Co\n0.328641 0.671548 0.816994 Co\n0.685455 0.851544 0.015903 Co\n0.166089 0.314545 0.349237 Co\n0.699033 0.816206 0.345828 Co\n0.619114 0.827227 0.708763 Co\n0.208113 0.380886 0.042096 Co\n0.791887 0.619114 0.542096 Co\n0.816206 0.117173 0.512494 Co\n0.183794 0.882827 0.012494 Co\n0.833911 0.685455 0.849237 Co\n0.671548 0.342907 0.983660 Co\n0.342907 0.671359 0.150327 Co\n0.314545 0.148456 0.515903 Co\n0.172773 0.791887 0.375429 Co\n0.328452 0.657093 0.483660 Co\n0.300967 0.183794 0.845828 Co\n0.827227 0.208113 0.875429 Co\n0.851544 0.166089 0.182570 Co\n0.671359 0.328452 0.316994 Co\n0.117173 0.300967 0.679161 Co\n0.348537 0.131880 0.339788 P\n0.836681 0.147287 0.312762 P\n0.310606 0.163319 0.646096 P\n0.211590 0.881699 0.144015 P\n0.881699 0.670108 0.310682 P\n0.868120 0.216657 0.006455 P\n0.147287 0.310606 0.479429 P\n0.163319 0.852713 0.812762 P\n0.359931 0.672799 0.347826 P\n0.783343 0.651463 0.673122 P\n0.689394 0.836681 0.146096 P\n0.672799 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