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{
"id": "mp-1185034",
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{
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{
"id": "mp-1154515",
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"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n4.597196 4.969247 0.000000\n-4.597196 4.969247 0.000000\n0.000000 1.501901 5.000099\nMg Ti Si O\n2 2 4 12\ndirect\n0.742496 0.257504 0.750000 Mg\n0.257504 0.742496 0.250000 Mg\n0.917778 0.082222 0.250000 Ti\n0.082222 0.917778 0.750000 Ti\n0.392410 0.208263 0.246007 Si\n0.791737 0.607590 0.253993 Si\n0.208263 0.392410 0.746007 Si\n0.607590 0.791737 0.753993 Si\n0.382646 0.317644 0.504877 O\n0.682356 0.617354 0.995123 O\n0.617354 0.682356 0.495123 O\n0.317644 0.382646 0.004877 O\n0.622684 0.143555 0.129869 O\n0.856445 0.377316 0.370131 O\n0.377316 0.856445 0.870131 O\n0.143555 0.622684 0.629869 O\n0.024536 0.230450 0.841135 O\n0.769550 0.975464 0.658865 O\n0.230450 0.024536 0.341135 O\n0.975464 0.769550 0.158865 O\n",
"nsites": 20,
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"formula_full": "Mg2 Ti2 Si4 O12",
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},
{
"id": "mp-1190196",
"created_at": "2022-09-04T14:40:07.025159Z",
"structure_string": "Er2 Co1 Te2 S2 O14\n1.0\n5.273001 0.000000 0.000000\n0.610813 7.849680 0.000000\n2.363668 3.382621 7.032944\nEr Co Te S O\n2 1 2 2 14\ndirect\n0.917218 0.747258 0.983415 Er\n0.082782 0.252742 0.016585 Er\n0.000000 0.000000 0.500000 Co\n0.483842 0.725588 0.664077 Te\n0.516158 0.274412 0.335923 Te\n0.236142 0.755483 0.247304 S\n0.763858 0.244517 0.752696 S\n0.099817 0.594989 0.251168 O\n0.900183 0.405011 0.748832 O\n0.133874 0.772016 0.428634 O\n0.866126 0.227984 0.571366 O\n0.526285 0.730572 0.211418 O\n0.473715 0.269428 0.788582 O\n0.176398 0.926936 0.085920 O\n0.823602 0.073064 0.914080 O\n0.244171 0.560182 0.898205 O\n0.755829 0.439818 0.101795 O\n0.724832 0.806987 0.753325 O\n0.275168 0.193013 0.246675 O\n0.246845 0.921848 0.670524 O\n0.753155 0.078152 0.329476 O\n",
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},
{
"id": "mp-1184343",
"created_at": "2022-09-04T14:40:07.028196Z",
"structure_string": "Fe8 Ni4 B4\n1.0\n-4.255721 4.255721 2.099905\n4.255721 -4.255721 2.099905\n4.255721 4.255721 -2.099905\nFe Ni B\n8 4 4\ndirect\n0.370847 0.984371 0.335861 Fe\n0.648510 0.034986 0.664139 Fe\n0.015629 0.351490 0.386476 Fe\n0.965014 0.629153 0.613524 Fe\n0.837057 0.646621 0.976792 Fe\n0.669829 0.860264 0.023208 Fe\n0.353379 0.330171 0.190435 Fe\n0.139736 0.162943 0.809565 Fe\n0.440741 0.046659 0.962558 Ni\n0.084101 0.478184 0.037442 Ni\n0.953341 0.915899 0.394083 Ni\n0.521816 0.559259 0.605917 Ni\n0.804253 0.474593 0.256266 B\n0.218327 0.547987 0.743734 B\n0.525407 0.781673 0.329660 B\n0.452013 0.195747 0.670340 B\n",
"nsites": 16,
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"formula_full": "Fe8 Ni4 B4",
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"formula_anonymous": "ABC2",
"energy": -120.78085894,
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},
{
"id": "mp-1384513",
"created_at": "2022-09-04T14:40:07.050154Z",
"structure_string": "Mg2 Sn4 O10\n1.0\n5.198456 0.000000 0.000000\n0.000000 3.419174 0.000000\n0.000000 3.264899 12.706022\nMg Sn O\n2 4 10\ndirect\n0.895815 0.000000 0.250000 Mg\n0.104185 0.000000 0.750000 Mg\n0.399497 0.650720 0.106020 Sn\n0.600503 0.349280 0.893980 Sn\n0.600503 0.650720 0.606020 Sn\n0.399497 0.349280 0.393980 Sn\n0.411520 0.500000 0.750000 O\n0.588480 0.500000 0.250000 O\n0.590736 0.185983 0.067941 O\n0.409264 0.814017 0.932059 O\n0.590736 0.814017 0.432059 O\n0.409264 0.185983 0.567941 O\n0.039025 0.382131 0.354044 O\n0.960975 0.617869 0.645956 O\n0.960975 0.382131 0.854044 O\n0.039025 0.617869 0.145956 O\n",
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],
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"density": 5.025124832749286,
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"volume": 225.84224265180396,
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"formula_full": "Mg2 Sn4 O10",
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"spacegroup": 59
},
{
"id": "mp-1228533",
"created_at": "2022-09-04T14:40:06.978360Z",
"structure_string": "Ba2 Sr1 Ca3 Mg2 Si4 O16\n1.0\n-5.508424 0.000000 0.000000\n0.000215 6.945138 0.000000\n0.002912 -0.000248 -9.538353\nBa Sr Ca Mg Si O\n2 1 3 2 4 16\ndirect\n0.999995 0.500115 0.999407 Ba\n0.500061 0.500213 0.500610 Ba\n0.997863 0.158390 0.332845 Sr\n0.503409 0.165299 0.833848 Ca\n0.500248 0.833949 0.165381 Ca\n0.999708 0.834603 0.667891 Ca\n0.999773 0.999859 0.997988 Mg\n0.500287 0.999615 0.502103 Mg\n0.000281 0.729188 0.333454 Si\n0.499729 0.726294 0.833217 Si\n0.501414 0.273300 0.163770 Si\n0.998391 0.273171 0.669541 Si\n0.000818 0.497083 0.333384 O\n0.499349 0.492528 0.833281 O\n0.499502 0.507199 0.165793 O\n0.000409 0.507030 0.667503 O\n0.206606 0.823965 0.440465 O\n0.706193 0.821070 0.939851 O\n0.736571 0.822596 0.383653 O\n0.236717 0.822289 0.882615 O\n0.056748 0.823665 0.176562 O\n0.557351 0.821190 0.676865 O\n0.287375 0.177929 0.062771 O\n0.782281 0.177871 0.570347 O\n0.756453 0.178821 0.103235 O\n0.258336 0.176883 0.615348 O\n0.466137 0.177589 0.322245 O\n0.947992 0.178296 0.826029 O\n",
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{
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"structure_string": "Mg1 V4 Sb2 P6 O24\n1.0\n9.496932 0.519685 0.052043\n5.221191 8.286743 0.165322\n4.982444 3.091362 7.092167\nMg V Sb P O\n1 4 2 6 24\ndirect\n0.606722 0.563940 0.666959 Mg\n0.144322 0.153029 0.158225 V\n0.350444 0.326731 0.338056 V\n0.728372 0.768335 0.696570 V\n0.849944 0.849769 0.853428 V\n0.973252 0.941290 0.017119 Sb\n0.473136 0.471672 0.450858 Sb\n0.067477 0.761826 0.420626 P\n0.440721 0.066444 0.756715 P\n0.748301 0.456266 0.025341 P\n0.226730 0.525546 0.972062 P\n0.538015 0.958497 0.267712 P\n0.967752 0.226174 0.546268 P\n0.124636 0.265928 0.502233 O\n0.304724 0.492417 0.102885 O\n0.154285 0.899908 0.256317 O\n0.529014 0.111235 0.288106 O\n0.996201 0.754299 0.621909 O\n0.228472 0.565256 0.423734 O\n0.280588 0.143926 0.902542 O\n0.431037 0.240750 0.555758 O\n0.127612 0.404760 0.056766 O\n0.564246 0.434427 0.208829 O\n0.073494 0.726303 0.946584 O\n0.395533 0.023386 0.191850 O\n0.635911 0.010019 0.742729 O\n0.905983 0.281768 0.078476 O\n0.377805 0.525817 0.778795 O\n0.746155 0.634860 0.984324 O\n0.549773 0.785149 0.444661 O\n0.735193 0.919284 0.097929 O\n0.785612 0.387948 0.551589 O\n0.006250 0.147110 0.419101 O\n0.436717 0.914736 0.752906 O\n0.937166 0.066660 0.756068 O\n0.718660 0.495939 0.850736 O\n0.911171 0.777169 0.393807 O\n",
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{
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"structure_string": "H20 N4 O4\n1.0\n5.085411 0.000000 0.000000\n0.000000 6.195992 0.000000\n0.000000 0.000000 7.834534\nH N O\n20 4 4\ndirect\n0.750836 0.715712 0.361681 H\n0.742541 0.699054 0.563572 H\n0.420552 0.423032 0.374295 H\n0.759996 0.303816 0.593956 H\n0.096192 0.421874 0.376064 H\n0.749164 0.284288 0.861681 H\n0.757459 0.300946 0.063572 H\n0.403808 0.578126 0.876064 H\n0.740004 0.696184 0.093956 H\n0.079448 0.576968 0.874295 H\n0.242541 0.800946 0.436428 H\n0.250836 0.784288 0.638319 H\n0.920552 0.076968 0.625705 H\n0.259996 0.196184 0.406044 H\n0.596192 0.078126 0.623936 H\n0.249164 0.215712 0.138319 H\n0.257459 0.199054 0.936428 H\n0.579448 0.923032 0.125705 H\n0.903808 0.921874 0.123936 H\n0.240004 0.803816 0.906044 H\n0.741736 0.836370 0.163756 N\n0.758264 0.163630 0.663756 N\n0.241736 0.663630 0.836244 N\n0.258264 0.336370 0.336244 N\n0.762099 0.610067 0.461574 O\n0.737901 0.389933 0.961574 O\n0.262099 0.889933 0.538426 O\n0.237901 0.110067 0.038426 O\n",
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{
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"structure_string": "Eu4 Tm4 O12\n1.0\n6.017650 0.000000 0.000000\n0.000000 8.242911 0.000000\n0.000000 0.000000 5.804322\nEu Tm O\n4 4 12\ndirect\n0.052717 0.250000 0.990311 Eu\n0.447283 0.750000 0.490311 Eu\n0.552717 0.250000 0.509689 Eu\n0.947283 0.750000 0.009689 Eu\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.064938 0.750000 0.628012 O\n0.184804 0.565938 0.181351 O\n0.184804 0.934062 0.181351 O\n0.315196 0.065938 0.681351 O\n0.315196 0.434062 0.681351 O\n0.435062 0.250000 0.128012 O\n0.564938 0.750000 0.871988 O\n0.684804 0.934062 0.318649 O\n0.684804 0.565938 0.318649 O\n0.815196 0.065938 0.818649 O\n0.815196 0.434062 0.818649 O\n0.935062 0.250000 0.371988 O\n",
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"updated_at": "2021-11-28T01:34:47.850000Z",
"spacegroup": 62
},
{
"id": "mp-9797",
"created_at": "2022-09-04T14:40:07.042771Z",
"structure_string": "K2 Sb4 Se8\n1.0\n6.935113 0.000000 0.000000\n1.720824 6.827543 0.000000\n1.152971 1.482905 9.280972\nK Sb Se\n2 4 8\ndirect\n0.798166 0.811559 0.432188 K\n0.201834 0.188441 0.567812 K\n0.583039 0.394324 0.836866 Sb\n0.416961 0.605676 0.163134 Sb\n0.852516 0.811238 0.955823 Sb\n0.147484 0.188762 0.044177 Sb\n0.213604 0.853446 0.878557 Se\n0.786396 0.146554 0.121443 Se\n0.084850 0.481317 0.225972 Se\n0.915150 0.518683 0.774028 Se\n0.595252 0.410357 0.406212 Se\n0.404748 0.589643 0.593788 Se\n0.695534 0.064337 0.726678 Se\n0.304466 0.935663 0.273322 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Sb",
"Se"
],
"chemical_system": "K-Sb-Se",
"density": 4.522739139542621,
"density_atomic": 0.031857859118921944,
"volume": 439.45200296540685,
"volume_molar": 18.903155850868696,
"formula_full": "K2 Sb4 Se8",
"formula_reduced": "K(SbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -57.35968579000001,
"energy_per_atom": -4.097120413571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.58368579,
"band_gap": 1.1172999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.725000Z",
"spacegroup": 2
},
{
"id": "mp-3541",
"created_at": "2022-09-04T14:40:07.058435Z",
"structure_string": "Ce2 Ni2 Ge4\n1.0\n2.111726 -8.305608 0.000000\n2.111726 8.305608 0.000000\n0.000000 0.000000 4.226052\nCe Ni Ge\n2 2 4\ndirect\n0.891779 0.108221 0.250000 Ce\n0.108221 0.891779 0.750000 Ce\n0.681349 0.318651 0.250000 Ni\n0.318651 0.681349 0.750000 Ni\n0.458120 0.541880 0.750000 Ge\n0.541880 0.458120 0.250000 Ge\n0.750238 0.249762 0.750000 Ge\n0.249762 0.750238 0.250000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"Ge"
],
"chemical_system": "Ce-Ge-Ni",
"density": 7.708618588528199,
"density_atomic": 0.053965494108579835,
"volume": 148.2428750472258,
"volume_molar": 11.159243252518568,
"formula_full": "Ce2 Ni2 Ge4",
"formula_reduced": "CeNiGe2",
"formula_anonymous": "ABC2",
"energy": -47.72738812,
"energy_per_atom": -5.965923515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.72738812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.062034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.535000Z",
"spacegroup": 63
}
]
}