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{
"id": "mp-1181766",
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{
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},
{
"id": "mp-562517",
"created_at": "2022-09-04T14:47:04.333895Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n4.917572 5.035859 0.000000\n-4.917572 5.035859 0.000000\n0.000000 1.887781 5.185321\nCa Mg Si O\n2 2 4 12\ndirect\n0.108430 0.891570 0.750000 Ca\n0.891570 0.108430 0.250000 Ca\n0.240567 0.759433 0.250000 Mg\n0.759433 0.240567 0.750000 Mg\n0.782928 0.617592 0.290043 Si\n0.382408 0.217072 0.209957 Si\n0.217072 0.382408 0.709957 Si\n0.617592 0.782928 0.790043 Si\n0.835031 0.391772 0.391259 O\n0.320199 0.365146 0.956597 O\n0.634854 0.679801 0.543403 O\n0.223480 0.029960 0.317154 O\n0.970040 0.776520 0.182846 O\n0.608228 0.164969 0.108741 O\n0.029960 0.223480 0.817154 O\n0.391772 0.835031 0.891259 O\n0.365146 0.320199 0.456597 O\n0.164969 0.608228 0.608741 O\n0.776520 0.970040 0.682846 O\n0.679801 0.634854 0.043403 O\n",
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{
"id": "mp-1175494",
"created_at": "2022-09-04T14:47:09.581447Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.777713 0.000000 0.000000\n-2.780292 5.127278 0.000000\n-0.226063 -1.539279 9.624527\nLi Mn Co O\n9 2 5 16\ndirect\n0.133321 0.259822 0.754229 Li\n0.385453 0.262725 0.248260 Li\n0.623264 0.252892 0.751921 Li\n0.614547 0.737275 0.751740 Li\n0.866679 0.740178 0.245771 Li\n0.118328 0.748932 0.754564 Li\n0.881672 0.251068 0.245436 Li\n0.376736 0.747108 0.248079 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.249917 0.000095 0.499856 Co\n0.750083 0.999905 0.500144 Co\n0.750813 0.499880 0.500225 Co\n0.000000 0.500000 0.000000 Co\n0.249187 0.500120 0.499775 Co\n0.790612 0.092692 0.882253 O\n0.074478 0.128778 0.385568 O\n0.299874 0.111034 0.887744 O\n0.303737 0.643840 0.894682 O\n0.569730 0.624712 0.381639 O\n0.836155 0.645128 0.893239 O\n0.574156 0.128151 0.385232 O\n0.070739 0.626816 0.382807 O\n0.430270 0.375288 0.618361 O\n0.696263 0.356160 0.105318 O\n0.929261 0.373184 0.617193 O\n0.925522 0.871222 0.614432 O\n0.209388 0.907308 0.117747 O\n0.425844 0.871849 0.614768 O\n0.163845 0.354872 0.106761 O\n0.700126 0.888966 0.112256 O\n",
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"density": 4.210813911588038,
"density_atomic": 0.1122348557277685,
"volume": 285.11641764495755,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-560802",
"created_at": "2022-09-04T14:47:13.770125Z",
"structure_string": "Te7 O6 F30\n1.0\n9.756682 -4.562158 0.000000\n9.756682 4.562158 0.000000\n7.623448 0.000000 7.608494\nTe O F\n7 6 30\ndirect\n0.767894 0.391700 0.080954 Te\n0.608300 0.919046 0.232106 Te\n0.391700 0.080954 0.767894 Te\n0.919046 0.232106 0.608300 Te\n0.000000 0.000000 0.000000 Te\n0.232106 0.608300 0.919046 Te\n0.080954 0.767894 0.391700 Te\n0.076371 0.756583 0.050050 O\n0.243417 0.949950 0.923629 O\n0.050050 0.076371 0.756583 O\n0.949950 0.923629 0.243417 O\n0.756583 0.050050 0.076371 O\n0.923629 0.243417 0.949950 O\n0.052891 0.366727 0.458823 F\n0.909284 0.520939 0.910775 F\n0.458823 0.052891 0.366727 F\n0.801791 0.379054 0.458584 F\n0.947109 0.633273 0.541177 F\n0.910775 0.909284 0.520939 F\n0.633273 0.541177 0.947109 F\n0.379054 0.458584 0.801791 F\n0.266822 0.252549 0.621759 F\n0.520939 0.910775 0.909284 F\n0.090716 0.479061 0.089225 F\n0.541177 0.947109 0.633273 F\n0.198209 0.620946 0.541416 F\n0.620946 0.541416 0.198209 F\n0.541416 0.198209 0.620946 F\n0.252549 0.621759 0.266822 F\n0.733178 0.747451 0.378241 F\n0.378241 0.733178 0.747451 F\n0.215037 0.901065 0.249735 F\n0.901065 0.249735 0.215037 F\n0.750265 0.784963 0.098935 F\n0.479061 0.089225 0.090716 F\n0.098935 0.750265 0.784963 F\n0.458584 0.801791 0.379054 F\n0.784963 0.098935 0.750265 F\n0.089225 0.090716 0.479061 F\n0.366727 0.458823 0.052891 F\n0.747451 0.378241 0.733178 F\n0.249735 0.215037 0.901065 F\n0.621759 0.266822 0.252549 F\n",
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{
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"structure_string": "Eu1 Mn2 As2\n1.0\n2.007402 -3.476923 0.000000\n2.007402 3.476923 0.000000\n0.000000 0.000000 7.124742\nEu Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.385679 Mn\n0.333333 0.666667 0.614321 Mn\n0.666667 0.333333 0.724843 As\n0.333333 0.666667 0.275157 As\n",
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{
"id": "mp-1175286",
"created_at": "2022-09-04T14:47:14.089669Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n3.011831 0.000000 0.000000\n-0.872710 7.788170 0.000000\n-0.331689 -3.719525 9.452371\nLi Mn Co O\n7 4 1 12\ndirect\n0.167976 0.330091 0.903496 Li\n0.812549 0.662952 0.592938 Li\n0.495605 0.998405 0.251154 Li\n0.831379 0.664664 0.078297 Li\n0.514886 0.012343 0.748794 Li\n0.179500 0.339975 0.423965 Li\n0.649945 0.327980 0.673833 Li\n0.994807 0.993902 0.995702 Mn\n0.010640 0.013345 0.506473 Mn\n0.347674 0.670274 0.333145 Mn\n0.667792 0.331263 0.166240 Mn\n0.316767 0.651206 0.825678 Co\n0.616341 0.167701 0.966062 O\n0.266825 0.522297 0.643841 O\n0.956933 0.836411 0.302326 O\n0.283581 0.501379 0.136021 O\n0.938475 0.827545 0.799722 O\n0.547631 0.147777 0.465833 O\n0.726715 0.514043 0.870699 O\n0.460905 0.852335 0.529657 O\n0.043082 0.159821 0.198150 O\n0.381138 0.822421 0.022870 O\n0.069016 0.152994 0.695124 O\n0.719836 0.498874 0.369979 O\n",
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{
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"structure_string": "Mo2 W2 Se8\n1.0\n1.661614 -2.878001 0.000000\n1.661614 2.878001 0.000000\n0.000000 0.000000 37.846314\nMo W Se\n2 2 8\ndirect\n0.000000 0.000000 0.093918 Mo\n0.000000 0.000000 0.469660 Mo\n0.333333 0.666667 0.281798 W\n0.333333 0.666667 0.657539 W\n0.000000 0.000000 0.326308 Se\n0.000000 0.000000 0.702043 Se\n0.333333 0.666667 0.049642 Se\n0.333333 0.666667 0.425381 Se\n0.333333 0.666667 0.138205 Se\n0.333333 0.666667 0.513935 Se\n0.000000 0.000000 0.237288 Se\n0.000000 0.000000 0.613030 Se\n",
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{
"id": "mp-1042542",
"created_at": "2022-09-04T14:47:04.439621Z",
"structure_string": "Mg8 V16 Co8 O56\n1.0\n14.172507 0.000000 0.000000\n0.000000 6.591048 0.000000\n0.000000 2.260984 11.621501\nMg V Co O\n8 16 8 56\ndirect\n0.506286 0.964901 0.735456 Mg\n0.870516 0.696872 0.926250 Mg\n0.370516 0.303128 0.573750 Mg\n0.129484 0.303128 0.073750 Mg\n0.629484 0.696872 0.426250 Mg\n0.993714 0.964901 0.235456 Mg\n0.493714 0.035099 0.264544 Mg\n0.006286 0.035099 0.764544 Mg\n0.898034 0.177896 0.984446 V\n0.013731 0.564504 0.684404 V\n0.486269 0.564504 0.184404 V\n0.986269 0.435496 0.315596 V\n0.709917 0.500139 0.787942 V\n0.209917 0.499861 0.712058 V\n0.290083 0.499861 0.212058 V\n0.790083 0.500139 0.287942 V\n0.513731 0.435496 0.815596 V\n0.139929 0.129941 0.496104 V\n0.639929 0.870059 0.003896 V\n0.860071 0.870059 0.503896 V\n0.398034 0.822104 0.515554 V\n0.601966 0.177896 0.484446 V\n0.101966 0.822104 0.015554 V\n0.360071 0.129941 0.996104 V\n0.691289 0.368078 0.059270 Co\n0.191289 0.631922 0.440730 Co\n0.308711 0.631922 0.940730 Co\n0.808711 0.368078 0.559270 Co\n0.764802 0.010642 0.226810 Co\n0.264802 0.989358 0.273190 Co\n0.235198 0.989358 0.773190 Co\n0.735198 0.010642 0.726810 Co\n0.007080 0.279562 0.980803 O\n0.507080 0.720438 0.519197 O\n0.992920 0.720438 0.019197 O\n0.492920 0.279562 0.480803 O\n0.888735 0.019339 0.879351 O\n0.388735 0.980661 0.620649 O\n0.111265 0.980661 0.120649 O\n0.611265 0.019339 0.379351 O\n0.880761 0.032827 0.124546 O\n0.380761 0.967173 0.375454 O\n0.119239 0.967173 0.875454 O\n0.619239 0.032827 0.624546 O\n0.269048 0.307455 0.974904 O\n0.769048 0.692545 0.525096 O\n0.730952 0.692545 0.025096 O\n0.230952 0.307455 0.474904 O\n0.376459 0.029634 0.142422 O\n0.876459 0.970366 0.357578 O\n0.623541 0.970366 0.857578 O\n0.123541 0.029634 0.642422 O\n0.332527 0.944852 0.910544 O\n0.455825 0.661955 0.812314 O\n0.832527 0.055148 0.589456 O\n0.167473 0.944852 0.410544 O\n0.471685 0.284255 0.722740 O\n0.971685 0.715745 0.777260 O\n0.528315 0.715745 0.277260 O\n0.028315 0.284255 0.222740 O\n0.463932 0.266294 0.948182 O\n0.963932 0.733706 0.551818 O\n0.536068 0.733706 0.051818 O\n0.036068 0.266294 0.448182 O\n0.889547 0.570081 0.205448 O\n0.389547 0.429919 0.294552 O\n0.110453 0.429919 0.794552 O\n0.610453 0.570081 0.705448 O\n0.739551 0.311764 0.221196 O\n0.239551 0.688236 0.278804 O\n0.260449 0.688236 0.778804 O\n0.760449 0.311764 0.721196 O\n0.683217 0.388936 0.453847 O\n0.183217 0.611064 0.046153 O\n0.316783 0.611064 0.546153 O\n0.816783 0.388936 0.953847 O\n0.724855 0.723541 0.286680 O\n0.224855 0.276459 0.213320 O\n0.275145 0.276459 0.713320 O\n0.775145 0.723541 0.786680 O\n0.870561 0.406644 0.406013 O\n0.370561 0.593356 0.093987 O\n0.129439 0.593356 0.593987 O\n0.629439 0.406644 0.906013 O\n0.044175 0.661955 0.312314 O\n0.544175 0.338045 0.187686 O\n0.955825 0.338045 0.687686 O\n0.667473 0.055148 0.089456 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Mg",
"V",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-V",
"density": 3.6358269122472056,
"density_atomic": 0.08106236937852374,
"volume": 1085.5838618419941,
"volume_molar": 7.429021389541911,
"formula_full": "Mg8 V16 Co8 O56",
"formula_reduced": "MgV2CoO7",
"formula_anonymous": "ABC2D7",
"energy": -693.2003340299999,
"energy_per_atom": -7.877276523068181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -614.42433403,
"band_gap": 1.9566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9977678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.746000Z",
"spacegroup": 14
},
{
"id": "mp-626755",
"created_at": "2022-09-04T14:47:11.808073Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.803259 0.000000 0.000000\n0.798791 5.731509 0.000000\n0.121891 0.870138 7.135863\nSr H O\n2 8 6\ndirect\n0.050822 0.620655 0.277581 Sr\n0.038699 0.370492 0.764596 Sr\n0.768229 0.114729 0.173211 H\n0.189431 0.110696 0.179852 H\n0.183817 0.842715 0.636943 H\n0.707684 0.915508 0.703821 H\n0.516319 0.935861 0.390474 H\n0.614838 0.239908 0.462333 H\n0.486629 0.854112 0.884982 H\n0.587225 0.446175 0.041010 H\n0.959719 0.216750 0.130660 O\n0.973288 0.787949 0.590006 O\n0.500206 0.930541 0.255787 O\n0.519318 0.996344 0.794915 O\n0.562676 0.400773 0.493548 O\n0.424013 0.565192 0.965502 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 2.9815941311615504,
"density_atomic": 0.10286049235244935,
"volume": 155.5504901257553,
"volume_molar": 5.854668417651803,
"formula_full": "Sr2 H8 O6",
"formula_reduced": "SrH4O3",
"formula_anonymous": "AB3C4",
"energy": -88.47543991,
"energy_per_atom": -5.529714994375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.35343991,
"band_gap": 4.1764,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.750000Z",
"spacegroup": 1
}
]
}