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{
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"results": [
{
"id": "mp-571038",
"created_at": "2022-09-04T14:39:14.620414Z",
"structure_string": "Hf16 Nb4 Ge16\n1.0\n6.954920 0.000000 0.000000\n0.000000 7.064020 0.000000\n0.000000 0.000000 13.500091\nHf Nb Ge\n16 4 16\ndirect\n0.348937 0.669394 0.875264 Hf\n0.848937 0.830606 0.875264 Hf\n0.651063 0.330606 0.375264 Hf\n0.984684 0.676920 0.095417 Hf\n0.484684 0.823080 0.404583 Hf\n0.515316 0.176920 0.904583 Hf\n0.515316 0.176920 0.595417 Hf\n0.015316 0.323080 0.904583 Hf\n0.151063 0.169394 0.124736 Hf\n0.151063 0.169394 0.375264 Hf\n0.984684 0.676920 0.404583 Hf\n0.651063 0.330606 0.124736 Hf\n0.484684 0.823080 0.095417 Hf\n0.015316 0.323080 0.595417 Hf\n0.348937 0.669394 0.624736 Hf\n0.848937 0.830606 0.624736 Hf\n0.676155 0.503220 0.750000 Nb\n0.176155 0.996780 0.750000 Nb\n0.323845 0.496780 0.250000 Nb\n0.823845 0.003220 0.250000 Nb\n0.691857 0.531541 0.540342 Ge\n0.191857 0.968459 0.959658 Ge\n0.316910 0.350836 0.750000 Ge\n0.808143 0.031541 0.040342 Ge\n0.308143 0.468459 0.040342 Ge\n0.452475 0.108783 0.250000 Ge\n0.683090 0.649164 0.250000 Ge\n0.952475 0.391217 0.250000 Ge\n0.816910 0.149164 0.750000 Ge\n0.691857 0.531541 0.959658 Ge\n0.191857 0.968459 0.540342 Ge\n0.047525 0.608783 0.750000 Ge\n0.308143 0.468459 0.459658 Ge\n0.547525 0.891217 0.750000 Ge\n0.808143 0.031541 0.459658 Ge\n0.183090 0.850836 0.250000 Ge\n",
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"spacegroup": 62
},
{
"id": "mp-1216832",
"created_at": "2022-09-04T14:39:14.641920Z",
"structure_string": "Ti1 Nb1 Bi3 O9\n1.0\n-1.933109 1.933109 12.659587\n1.933109 -1.933109 12.659587\n1.933109 1.933109 -12.659587\nTi Nb Bi O\n1 1 3 9\ndirect\n0.409427 0.409427 0.000000 Ti\n0.589080 0.589080 0.000000 Nb\n0.200744 0.200744 0.000000 Bi\n0.800469 0.800469 0.000000 Bi\n0.986786 0.986786 0.000000 Bi\n0.338978 0.338978 0.000000 O\n0.664895 0.664895 0.000000 O\n0.079019 0.579019 0.500000 O\n0.424521 0.924521 0.500000 O\n0.924521 0.424521 0.500000 O\n0.579019 0.079019 0.500000 O\n0.500140 0.500140 0.000000 O\n0.251205 0.751205 0.500000 O\n0.751205 0.251205 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Bi",
"O"
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"chemical_system": "Bi-Nb-O-Ti",
"density": 8.000427806005778,
"density_atomic": 0.07398366150759665,
"volume": 189.23096957782332,
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"formula_full": "Ti1 Nb1 Bi3 O9",
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"spacegroup": 107
},
{
"id": "mp-1039368",
"created_at": "2022-09-04T14:39:14.646569Z",
"structure_string": "Ca1 Mg1\n1.0\n5.750650 -1.828749 0.000000\n5.750650 1.828749 0.000000\n5.169094 0.000000 3.113641\nCa Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mg\n",
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"density": 1.6324907756795282,
"density_atomic": 0.030539394697175083,
"volume": 65.48918273697814,
"volume_molar": 19.719253834972218,
"formula_full": "Ca1 Mg1",
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"updated_at": "2021-11-28T01:34:31.540000Z",
"spacegroup": 166
},
{
"id": "mp-781677",
"created_at": "2022-09-04T14:39:14.869747Z",
"structure_string": "Mn6 O8 F4\n1.0\n5.518456 0.000000 0.000000\n1.713636 5.304461 0.000000\n2.164340 1.540589 6.703120\nMn O F\n6 8 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.355926 0.301777 0.157653 Mn\n0.000000 0.000000 0.500000 Mn\n0.355397 0.346921 0.671953 Mn\n0.644603 0.653079 0.328047 Mn\n0.644074 0.698223 0.842347 Mn\n0.693875 0.307792 0.498736 O\n0.107045 0.096976 0.204690 O\n0.442031 0.444157 0.870697 O\n0.557969 0.555843 0.129303 O\n0.892955 0.903024 0.795310 O\n0.306125 0.692208 0.501264 O\n0.645173 0.006451 0.173828 O\n0.354827 0.993549 0.826172 O\n0.026979 0.605677 0.182319 F\n0.756225 0.757955 0.533691 F\n0.243775 0.242045 0.466309 F\n0.973021 0.394323 0.817681 F\n",
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"elements": [
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"density": 4.515886131872909,
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"volume": 196.2166420318997,
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"formula_full": "Mn6 O8 F4",
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"energy": -140.68903281,
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"updated_at": "2021-11-28T01:34:33.490000Z",
"spacegroup": 2
},
{
"id": "mp-1523201",
"created_at": "2022-09-04T14:39:13.854553Z",
"structure_string": "Ba2 Ca2 Gd2 Bi2 O12\n1.0\n6.016228 -0.007364 0.014499\n-0.003645 6.103808 -0.006159\n0.024908 -0.004690 8.597428\nBa Ca Gd Bi O\n2 2 2 2 12\ndirect\n0.993791 0.035644 0.250400 Ba\n0.006209 0.964356 0.749600 Ba\n0.510193 0.540360 0.252218 Ca\n0.489807 0.459640 0.747782 Ca\n0.500000 0.000000 0.000000 Gd\n0.000000 0.500000 0.500000 Gd\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.201792 0.218122 0.960158 O\n0.312232 0.706991 0.559924 O\n0.798208 0.781878 0.039842 O\n0.687768 0.293009 0.440076 O\n0.288483 0.693183 0.935766 O\n0.215070 0.203119 0.532584 O\n0.711517 0.306817 0.064234 O\n0.784930 0.796881 0.467416 O\n0.431414 0.933806 0.258666 O\n0.114233 0.494449 0.240311 O\n0.568586 0.066194 0.741334 O\n0.885767 0.505551 0.759689 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.06334901761185292,
"volume": 315.7112888875786,
"volume_molar": 9.50628910601011,
"formula_full": "Ba2 Ca2 Gd2 Bi2 O12",
"formula_reduced": "BaCaGdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -158.78856956,
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"updated_at": "2021-11-28T01:34:35.164000Z",
"spacegroup": 2
},
{
"id": "mp-1224534",
"created_at": "2022-09-04T14:39:13.861159Z",
"structure_string": "K8 Ba2 Ti12 S40 O2\n1.0\n0.000000 7.822575 16.421830\n5.668224 0.000000 16.421830\n5.668224 7.822575 0.000000\nK Ba Ti S O\n8 2 12 40 2\ndirect\n0.294168 0.294168 0.705832 K\n0.955652 0.955652 0.044348 K\n0.205652 0.205652 0.294348 K\n0.544168 0.544168 0.955832 K\n0.125422 0.125422 0.874578 K\n0.375422 0.375422 0.124578 K\n0.457190 0.457190 0.542810 K\n0.707190 0.707190 0.792810 K\n0.792236 0.792236 0.207764 Ba\n0.042236 0.042236 0.457764 Ba\n0.772666 0.477480 0.523589 Ti\n0.477480 0.772666 0.226265 Ti\n0.726411 0.023735 0.477334 Ti\n0.023735 0.726411 0.772520 Ti\n0.530651 0.818306 0.467781 Ti\n0.433250 0.717237 0.569042 Ti\n0.717237 0.433250 0.280471 Ti\n0.818306 0.530651 0.183262 Ti\n0.969529 0.680958 0.532763 Ti\n0.066738 0.782219 0.431694 Ti\n0.782219 0.066738 0.719349 Ti\n0.680958 0.969529 0.816750 Ti\n0.304523 0.950461 0.467737 S\n0.524486 0.719738 0.698942 S\n0.719738 0.524486 0.056834 S\n0.950461 0.304523 0.277280 S\n0.193166 0.551058 0.530262 S\n0.972720 0.782263 0.299539 S\n0.782263 0.972720 0.945477 S\n0.551058 0.193166 0.725514 S\n0.447088 0.023878 0.450868 S\n0.328129 0.700862 0.769815 S\n0.700862 0.328129 0.201194 S\n0.023878 0.447088 0.078166 S\n0.048806 0.480185 0.549138 S\n0.171834 0.799132 0.226122 S\n0.799132 0.171834 0.802912 S\n0.480185 0.048806 0.921871 S\n0.940222 0.372845 0.629265 S\n0.305980 0.880784 0.121080 S\n0.880784 0.305980 0.692155 S\n0.372845 0.940222 0.057669 S\n0.557845 0.128920 0.369216 S\n0.192331 0.620735 0.877155 S\n0.620735 0.192331 0.309778 S\n0.128920 0.557845 0.944020 S\n0.606466 0.793678 0.182456 S\n0.670368 0.430864 0.543721 S\n0.430864 0.670368 0.355047 S\n0.793678 0.606466 0.417400 S\n0.894953 0.706279 0.819136 S\n0.832600 0.067544 0.456322 S\n0.067544 0.832600 0.643534 S\n0.706279 0.894953 0.579632 S\n0.419099 0.987551 0.665569 S\n0.175505 0.918038 0.741498 S\n0.918038 0.175505 0.164959 S\n0.987551 0.419099 0.927780 S\n0.085041 0.508502 0.331962 S\n0.322220 0.584431 0.262449 S\n0.584431 0.322220 0.830901 S\n0.508502 0.085041 0.074495 S\n0.625176 0.625176 0.374824 O\n0.875176 0.875176 0.624824 O\n",
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"formula_full": "K8 Ba2 Ti12 S40 O2",
"formula_reduced": "K4BaTi6S20O",
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"spacegroup": 43
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{
"id": "mp-1017387",
"created_at": "2022-09-04T14:39:13.864468Z",
"structure_string": "Rb1 Mg6 B1\n1.0\n4.229561 -7.180633 0.000000\n4.229561 7.180633 0.000000\n0.000000 0.000000 3.424241\nRb Mg B\n1 6 1\ndirect\n0.339566 0.660434 0.500000 Rb\n0.943833 0.687714 0.500000 Mg\n0.312286 0.056167 0.500000 Mg\n0.791660 0.208340 0.500000 Mg\n0.792523 0.871963 0.000000 Mg\n0.128037 0.207477 0.000000 Mg\n0.595051 0.404949 0.000000 Mg\n0.097045 0.902955 0.000000 B\n",
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"elements": [
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"volume": 207.99473518638064,
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"formula_full": "Rb1 Mg6 B1",
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"spacegroup": 38
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{
"id": "mp-1213721",
"created_at": "2022-09-04T14:39:13.884743Z",
"structure_string": "Cs4 Fe2 H2 F10\n1.0\n4.369758 -4.901893 0.000000\n4.369758 4.901893 0.000000\n0.000000 0.000000 9.224242\nCs Fe H F\n4 2 2 10\ndirect\n0.771458 0.228542 0.000000 Cs\n0.228542 0.771458 0.000000 Cs\n0.228542 0.771458 0.500000 Cs\n0.771458 0.228542 0.500000 Cs\n0.254700 0.254700 0.250000 Fe\n0.745300 0.745300 0.750000 Fe\n0.569236 0.569236 0.250000 H\n0.430764 0.430764 0.750000 H\n0.093702 0.482293 0.250000 F\n0.906298 0.517707 0.750000 F\n0.482293 0.093702 0.250000 F\n0.517707 0.906298 0.750000 F\n0.038720 0.038720 0.250000 F\n0.961280 0.961280 0.750000 F\n0.302867 0.302867 0.047166 F\n0.697133 0.697133 0.952834 F\n0.697133 0.697133 0.547166 F\n0.302867 0.302867 0.452834 F\n",
"nsites": 18,
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"elements": [
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{
"id": "mp-1174878",
"created_at": "2022-09-04T14:39:13.886895Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-3.006664 0.000000 0.000000\n1.080180 7.541843 0.000000\n-0.351421 -2.982836 -9.660719\nLi Mn Co O\n7 2 3 12\ndirect\n0.997572 0.497219 0.743091 Li\n0.342453 0.165948 0.254413 Li\n0.657547 0.834052 0.745587 Li\n0.328936 0.163510 0.745354 Li\n0.671064 0.836490 0.254646 Li\n0.002428 0.502781 0.256909 Li\n0.500000 0.500000 0.500000 Li\n0.159207 0.830557 0.996015 Mn\n0.840793 0.169443 0.003985 Mn\n0.155929 0.823593 0.497771 Co\n0.500000 0.500000 0.000000 Co\n0.844071 0.176407 0.502229 Co\n0.549796 0.668406 0.877728 O\n0.902922 0.307593 0.386046 O\n0.221365 0.003313 0.883104 O\n0.908376 0.339018 0.887997 O\n0.224456 0.994510 0.392132 O\n0.565795 0.681419 0.384725 O\n0.434205 0.318581 0.615275 O\n0.778635 0.996687 0.116896 O\n0.097078 0.692407 0.613954 O\n0.775544 0.005490 0.607868 O\n0.091624 0.660982 0.112003 O\n0.450204 0.331594 0.122272 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-1094344",
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"structure_string": "Mg4 Ti2\n1.0\n1.507894 -8.287264 0.000000\n1.507894 8.287264 0.000000\n0.000000 0.000000 4.914176\nMg Ti\n4 2\ndirect\n0.213034 0.786966 0.250000 Mg\n0.890391 0.109609 0.250000 Mg\n0.109609 0.890391 0.750000 Mg\n0.786966 0.213034 0.750000 Mg\n0.545114 0.454886 0.250000 Ti\n0.454886 0.545114 0.750000 Ti\n",
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},
{
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"structure_string": "Ti16 N16 O8\n1.0\n-4.755653 4.753868 4.755244\n4.748033 -4.758071 4.751816\n4.744462 4.746852 -4.759449\nTi N O\n16 16 8\ndirect\n0.493528 0.012109 0.003278 Ti\n0.949644 0.236650 0.205583 Ti\n0.793297 0.044133 0.750194 Ti\n0.696464 0.453017 0.240137 Ti\n0.752758 0.785708 0.053316 Ti\n0.762548 0.298023 0.550551 Ti\n0.998787 0.485202 0.989254 Ti\n0.502238 0.511128 0.504540 Ti\n0.532972 0.737295 0.292182 Ti\n0.013040 0.001774 0.504275 Ti\n0.457686 0.256607 0.712287 Ti\n0.253663 0.718354 0.455089 Ti\n0.241247 0.204966 0.950896 Ti\n0.208148 0.954775 0.248267 Ti\n0.297851 0.545975 0.752022 Ti\n0.056898 0.760394 0.792313 Ti\n0.007226 0.050147 0.272320 N\n0.736734 0.226765 0.276268 N\n0.450957 0.460397 0.228728 N\n0.771346 0.720536 0.259536 N\n0.725920 0.265358 0.772692 N\n0.276544 0.735475 0.223765 N\n0.510516 0.235548 0.958758 N\n0.542015 0.774173 0.551331 N\n0.222020 0.276307 0.731948 N\n0.275763 0.006006 0.050974 N\n0.549423 0.542866 0.774106 N\n0.234715 0.959350 0.509307 N\n0.048237 0.274374 0.010487 N\n0.265412 0.773860 0.725721 N\n0.037574 0.488928 0.763358 N\n0.988389 0.945270 0.720771 N\n0.963946 0.511563 0.239455 O\n0.949585 0.724908 0.996254 O\n0.766032 0.041926 0.492985 O\n0.723408 0.992293 0.948512 O\n0.455458 0.225304 0.449399 O\n0.493845 0.766589 0.039052 O\n0.768402 0.545028 0.543027 O\n0.225762 0.450920 0.457061 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "N-O-Ti",
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"updated_at": "2021-11-28T01:34:39.293000Z",
"spacegroup": 1
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{
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"created_at": "2022-09-04T14:39:05.097011Z",
"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.685694 -4.651758 0.000000\n2.685694 4.651758 0.000000\n0.000000 0.000000 7.377575\nMg Si H O\n3 2 4 9\ndirect\n0.331419 0.000000 0.458842 Mg\n0.000000 0.331419 0.458842 Mg\n0.668581 0.668581 0.458842 Mg\n0.333333 0.666667 0.077194 Si\n0.666667 0.333333 0.077194 Si\n0.000000 0.000000 0.176963 H\n0.349481 0.349481 0.722802 H\n0.000000 0.650519 0.722802 H\n0.650519 0.000000 0.722802 H\n0.000000 0.000000 0.308063 O\n0.333333 0.666667 0.295373 O\n0.666667 0.333333 0.295373 O\n0.511409 0.000000 0.994115 O\n0.000000 0.511409 0.994115 O\n0.488591 0.488591 0.994115 O\n0.664647 0.000000 0.591488 O\n0.000000 0.664647 0.591488 O\n0.335353 0.335353 0.591488 O\n",
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"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.4962479628454,
"density_atomic": 0.09764617463026136,
"volume": 184.33901858579978,
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"formula_full": "Mg3 Si2 H4 O9",
"formula_reduced": "Mg3Si2H4O9",
"formula_anonymous": "A2B3C4D9",
"energy": -120.39778216,
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"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 157
}
]
}