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{
"id": "mp-752448",
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"structure_string": "Ti3 Fe3 P6 O24\n1.0\n7.326778 -4.352802 0.000000\n7.326778 4.352802 0.000000\n4.740800 0.000000 7.081905\nTi Fe P O\n3 3 6 24\ndirect\n0.356812 0.356812 0.356812 Ti\n0.141346 0.141346 0.141346 Ti\n0.644078 0.644078 0.644078 Ti\n0.996672 0.996672 0.996672 Fe\n0.857897 0.857897 0.857897 Fe\n0.498867 0.498867 0.498867 Fe\n0.753130 0.043892 0.457856 P\n0.043892 0.457856 0.753130 P\n0.457856 0.753130 0.043892 P\n0.540895 0.252018 0.956550 P\n0.956550 0.540895 0.252018 P\n0.252018 0.956550 0.540895 P\n0.879781 0.503974 0.686644 O\n0.503974 0.686644 0.879781 O\n0.686644 0.879781 0.503974 O\n0.908871 0.056666 0.258496 O\n0.816852 0.012689 0.609580 O\n0.591544 0.240186 0.433630 O\n0.056666 0.258496 0.908871 O\n0.240186 0.433630 0.591544 O\n0.379798 0.184582 0.001066 O\n0.433630 0.591544 0.240186 O\n0.733773 0.098041 0.948458 O\n0.001066 0.379798 0.184582 O\n0.012689 0.609580 0.816852 O\n0.258496 0.908871 0.056666 O\n0.551946 0.412750 0.761255 O\n0.609580 0.816852 0.012689 O\n0.761255 0.551946 0.412750 O\n0.948458 0.733773 0.098041 O\n0.412750 0.761255 0.551946 O\n0.184582 0.001066 0.379798 O\n0.098041 0.948458 0.733773 O\n0.329477 0.113643 0.486276 O\n0.486276 0.329477 0.113643 O\n0.113643 0.486276 0.329477 O\n",
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{
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"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n6.649960 0.000000 0.000000\n0.000000 7.316481 0.000000\n0.000000 0.000000 11.512010\nHf Cr Cu S\n4 4 4 16\ndirect\n0.701372 0.000000 0.311028 Hf\n0.298628 0.500000 0.811028 Hf\n0.828377 0.000000 0.013185 Hf\n0.171623 0.500000 0.513185 Hf\n0.802859 0.500000 0.726939 Cr\n0.197141 0.000000 0.226939 Cr\n0.652863 0.500000 0.971820 Cr\n0.347137 0.000000 0.471820 Cr\n0.966342 0.000000 0.626408 Cu\n0.564501 0.500000 0.404625 Cu\n0.033658 0.500000 0.126408 Cu\n0.435499 0.000000 0.904625 Cu\n0.936954 0.212765 0.167091 S\n0.592591 0.268974 0.836388 S\n0.063046 0.287235 0.667091 S\n0.407409 0.231026 0.336388 S\n0.407409 0.768974 0.336388 S\n0.063046 0.712765 0.667091 S\n0.592591 0.731026 0.836388 S\n0.936954 0.787235 0.167091 S\n0.650168 0.000000 0.540635 S\n0.898750 0.500000 0.386641 S\n0.349832 0.500000 0.040635 S\n0.101250 0.000000 0.886641 S\n0.974696 0.500000 0.907991 S\n0.486024 0.000000 0.103773 S\n0.025304 0.000000 0.407991 S\n0.513976 0.500000 0.603773 S\n",
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"formula_full": "Hf4 Cr4 Cu4 S16",
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},
{
"id": "mp-1522436",
"created_at": "2022-09-04T14:39:20.520929Z",
"structure_string": "Ba2 Sr2 Eu2 Bi2 O12\n1.0\n6.107934 0.004109 0.007533\n0.009303 6.225731 -0.010658\n0.017647 -0.007805 8.709119\nBa Sr Eu Bi O\n2 2 2 2 12\ndirect\n0.990546 0.040106 0.249712 Ba\n0.009454 0.959894 0.750288 Ba\n0.511664 0.547345 0.250942 Sr\n0.488336 0.452655 0.749058 Sr\n0.500000 0.000000 0.000000 Eu\n-0.000000 0.500000 0.500000 Eu\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.201633 0.221434 0.956065 O\n0.306888 0.714228 0.547004 O\n0.798367 0.778566 0.043935 O\n0.693112 0.285772 0.452996 O\n0.284518 0.696079 0.950989 O\n0.220331 0.204330 0.540656 O\n0.715482 0.303921 0.049011 O\n0.779669 0.795670 0.459344 O\n0.426053 0.963287 0.259305 O\n0.094079 0.485071 0.239883 O\n0.573947 0.036713 0.740695 O\n0.905921 0.514929 0.760117 O\n",
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"formula_full": "Ba2 Sr2 Eu2 Bi2 O12",
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{
"id": "mp-1174770",
"created_at": "2022-09-04T14:39:23.867658Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n5.021702 0.000000 0.000000\n1.560625 4.834993 0.000000\n2.258984 0.221546 7.334857\nLi Mn Co O\n6 3 1 10\ndirect\n0.084821 0.507248 0.809708 Li\n0.717084 0.490098 0.591427 Li\n0.306357 0.501274 0.394845 Li\n0.900853 0.500335 0.196627 Li\n0.490261 0.497452 0.009335 Li\n0.398583 0.000960 0.200170 Li\n0.990909 0.014002 0.005423 Mn\n0.809738 0.989063 0.394760 Mn\n0.593983 0.005737 0.805809 Mn\n0.214782 0.988760 0.587849 Co\n0.751394 0.779498 0.988664 O\n0.318700 0.791256 0.811008 O\n0.971259 0.765291 0.581180 O\n0.565743 0.760125 0.407295 O\n0.117064 0.779333 0.200711 O\n0.477545 0.206910 0.587965 O\n0.046167 0.220961 0.415525 O\n0.679634 0.221699 0.199209 O\n0.224419 0.244402 0.001010 O\n0.840704 0.235594 0.811479 O\n",
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"formula_full": "Li6 Mn3 Co1 O10",
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},
{
"id": "mp-757776",
"created_at": "2022-09-04T14:44:26.546063Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n5.119479 0.000000 0.000000\n0.000000 8.110999 0.000000\n0.000000 5.365233 13.115312\nLi Co P O\n8 4 8 28\ndirect\n0.182930 0.975924 0.678424 Li\n0.317070 0.975924 0.178424 Li\n0.719177 0.425412 0.838213 Li\n0.219177 0.574588 0.661787 Li\n0.780823 0.425412 0.338213 Li\n0.280823 0.574588 0.161787 Li\n0.682930 0.024076 0.821576 Li\n0.817070 0.024076 0.321576 Li\n0.286765 0.723450 0.878142 Co\n0.213235 0.723450 0.378142 Co\n0.786765 0.276550 0.621858 Co\n0.713235 0.276550 0.121858 Co\n0.706564 0.812410 0.692431 P\n0.711370 0.698832 0.521342 P\n0.793436 0.812410 0.192431 P\n0.211370 0.301168 0.978658 P\n0.788630 0.698832 0.021342 P\n0.206564 0.187590 0.807569 P\n0.288630 0.301168 0.478658 P\n0.293436 0.187590 0.307569 P\n0.270520 0.002747 0.806470 O\n0.229480 0.002747 0.306470 O\n0.655740 0.783623 0.917786 O\n0.752138 0.846086 0.572744 O\n0.416708 0.762940 0.716069 O\n0.896208 0.670010 0.757066 O\n0.415240 0.676248 0.513283 O\n0.844260 0.783623 0.417786 O\n0.747862 0.846086 0.072744 O\n0.355070 0.466986 0.906676 O\n0.083292 0.762940 0.216069 O\n0.603792 0.670010 0.257066 O\n0.855070 0.533014 0.593324 O\n0.084760 0.676248 0.013283 O\n0.915240 0.323752 0.986717 O\n0.144930 0.466986 0.406676 O\n0.396208 0.329990 0.742934 O\n0.916708 0.237060 0.783931 O\n0.644930 0.533014 0.093324 O\n0.252138 0.153914 0.927256 O\n0.155740 0.216377 0.582214 O\n0.584760 0.323752 0.486717 O\n0.103792 0.329990 0.242934 O\n0.583292 0.237060 0.283931 O\n0.247862 0.153914 0.427256 O\n0.344260 0.216377 0.082214 O\n0.770520 0.997253 0.693530 O\n0.729480 0.997253 0.193530 O\n",
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"formula_full": "Li8 Co4 P8 O28",
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"spacegroup": 14
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{
"id": "mp-1079672",
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"structure_string": "K2 Sn2 N6\n1.0\n3.390994 -5.873374 0.000000\n3.390994 5.873374 0.000000\n0.000000 0.000000 7.831292\nK Sn N\n2 2 6\ndirect\n0.666667 0.333333 0.105646 K\n0.333333 0.666667 0.894354 K\n0.666667 0.333333 0.619523 Sn\n0.333333 0.666667 0.380477 Sn\n0.917040 0.605741 0.773534 N\n0.394259 0.311299 0.773534 N\n0.688701 0.082960 0.773534 N\n0.082960 0.394259 0.226466 N\n0.605741 0.688701 0.226466 N\n0.311299 0.917040 0.226466 N\n",
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{
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"structure_string": "Cr4 H4 Se12 O32\n1.0\n12.161987 0.000000 0.000000\n0.000000 7.634756 0.000000\n0.000000 7.074544 8.108527\nCr H Se O\n4 4 12 32\ndirect\n0.325298 0.756034 0.624447 Cr\n0.825298 0.243966 0.875553 Cr\n0.174702 0.756034 0.124447 Cr\n0.674702 0.243966 0.375553 Cr\n0.819073 0.309213 0.152996 H\n0.319073 0.690787 0.347004 H\n0.680927 0.309213 0.652996 H\n0.180927 0.690787 0.847004 H\n0.658063 0.484606 0.976789 Se\n0.873976 0.859904 0.579614 Se\n0.546542 0.843152 0.408983 Se\n0.046542 0.156848 0.091017 Se\n0.373976 0.140096 0.920386 Se\n0.158063 0.515394 0.523211 Se\n0.841937 0.484606 0.476789 Se\n0.626024 0.859904 0.079614 Se\n0.953458 0.843152 0.908983 Se\n0.453458 0.156848 0.591017 Se\n0.126024 0.140096 0.420386 Se\n0.341937 0.515394 0.023211 Se\n0.262598 0.285459 0.123810 O\n0.740727 0.280934 0.185227 O\n0.042706 0.097626 0.284070 O\n0.409141 0.773052 0.453375 O\n0.545855 0.124456 0.332327 O\n0.736511 0.913903 0.549646 O\n0.387699 0.429401 0.803703 O\n0.185497 0.655739 0.595249 O\n0.685497 0.344261 0.904751 O\n0.887699 0.570599 0.696297 O\n0.236511 0.086097 0.950354 O\n0.045855 0.875544 0.167673 O\n0.909141 0.226948 0.046625 O\n0.542706 0.902374 0.215930 O\n0.240727 0.719066 0.314773 O\n0.762598 0.714541 0.376190 O\n0.237402 0.285459 0.623810 O\n0.759273 0.280934 0.685227 O\n0.457294 0.097626 0.784070 O\n0.090859 0.773052 0.953375 O\n0.954145 0.124456 0.832327 O\n0.763489 0.913903 0.049646 O\n0.112301 0.429401 0.303703 O\n0.314503 0.655739 0.095249 O\n0.814503 0.344261 0.404751 O\n0.612301 0.570599 0.196297 O\n0.263489 0.086097 0.450354 O\n0.454145 0.875544 0.667673 O\n0.590859 0.226948 0.546625 O\n0.957294 0.902374 0.715930 O\n0.259273 0.719066 0.814773 O\n0.737402 0.714541 0.876190 O\n",
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{
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"total_magnetization": 11.9982584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.645000Z",
"spacegroup": 2
},
{
"id": "mp-1214120",
"created_at": "2022-09-04T14:40:09.198253Z",
"structure_string": "Ca12 Si4 O26\n1.0\n5.090269 -8.816605 0.000000\n5.090269 8.816605 0.000000\n0.000000 0.000000 7.580399\nCa Si O\n12 4 26\ndirect\n0.666067 0.620940 0.621681 Ca\n0.954873 0.333933 0.621681 Ca\n0.379060 0.045127 0.621681 Ca\n0.333933 0.379060 0.378319 Ca\n0.045127 0.666067 0.378319 Ca\n0.620940 0.954873 0.378319 Ca\n0.334682 0.382062 0.870087 Ca\n0.047381 0.665318 0.870087 Ca\n0.617938 0.952619 0.870087 Ca\n0.382062 0.047381 0.129913 Ca\n0.665318 0.617938 0.129913 Ca\n0.952619 0.334682 0.129913 Ca\n0.333333 0.666667 0.655560 Si\n0.666667 0.333333 0.344440 Si\n0.333333 0.666667 0.094464 Si\n0.666667 0.333333 0.905536 Si\n0.412158 0.565347 0.147276 O\n0.153189 0.587842 0.147276 O\n0.434653 0.846811 0.147276 O\n0.586483 0.433058 0.396618 O\n0.846575 0.413517 0.396618 O\n0.566942 0.153425 0.396618 O\n0.413517 0.566942 0.603382 O\n0.153425 0.586483 0.603382 O\n0.433058 0.846575 0.603382 O\n0.235717 0.917419 0.880742 O\n0.681702 0.764283 0.880742 O\n0.082581 0.318298 0.880742 O\n0.228613 0.928016 0.369255 O\n0.699403 0.771387 0.369255 O\n0.071984 0.300597 0.369255 O\n0.318298 0.235717 0.119258 O\n0.917419 0.681702 0.119258 O\n0.764283 0.082581 0.119258 O\n0.333333 0.666667 0.874826 O\n0.666667 0.333333 0.125174 O\n0.300597 0.228613 0.630745 O\n0.928016 0.699403 0.630745 O\n0.771387 0.071984 0.630745 O\n0.587842 0.434653 0.852724 O\n0.846811 0.412158 0.852724 O\n0.565347 0.153189 0.852724 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.4631395203776245,
"density_atomic": 0.061728412962880584,
"volume": 680.3998026849653,
"volume_molar": 9.755865202012112,
"formula_full": "Ca12 Si4 O26",
"formula_reduced": "Ca6Si2O13",
"formula_anonymous": "A2B6C13",
"energy": -288.16276881000005,
"energy_per_atom": -6.861018305000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.30076881,
"band_gap": 0.2308,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9982588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.519000Z",
"spacegroup": 147
}
]
}