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{
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{
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{
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{
"id": "mp-977443",
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"structure_string": "Zr1 Ge1 Ru2\n1.0\n0.000000 3.151015 3.151015\n3.151015 0.000000 3.151015\n3.151015 3.151015 0.000000\nZr Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Zr1 Ge1 Ru2",
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{
"id": "mp-1221055",
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"structure_string": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31\n1.0\n8.056804 5.246609 0.000000\n-8.056804 5.246609 0.000000\n0.000000 3.333558 6.415584\nNa Mg Al V Si B H O\n1 2 6 1 6 3 3 31\ndirect\n0.995467 0.995467 0.779790 Na\n0.998597 0.815952 0.426230 Mg\n0.815952 0.998597 0.426230 Mg\n0.560115 0.332173 0.093321 Al\n0.775415 0.443288 0.651999 Al\n0.668595 0.224824 0.427305 Al\n0.443288 0.775415 0.651999 Al\n0.332173 0.560115 0.093321 Al\n0.224824 0.668595 0.427305 Al\n0.178458 0.178458 0.243546 V\n0.382387 0.192897 0.807959 Si\n0.810803 0.617161 0.193042 Si\n0.806451 0.188795 0.004358 Si\n0.617161 0.810803 0.193042 Si\n0.192897 0.382387 0.807959 Si\n0.188795 0.806451 0.004358 Si\n0.333094 0.000951 0.440278 B\n0.668702 0.668702 0.772614 B\n0.000951 0.333094 0.440278 B\n0.383655 0.383655 0.367965 H\n0.999780 0.615290 0.753314 H\n0.615290 0.999780 0.753314 H\n0.571279 0.283802 0.635557 O\n0.713291 0.428859 0.206595 O\n0.715033 0.286004 0.920064 O\n0.428859 0.713291 0.206595 O\n0.283802 0.571279 0.635557 O\n0.286004 0.715033 0.920064 O\n0.484077 0.149239 0.350410 O\n0.665012 0.516140 0.835384 O\n0.851606 0.333608 0.501855 O\n0.516140 0.665012 0.835384 O\n0.149239 0.484077 0.350410 O\n0.333608 0.851606 0.501855 O\n0.187945 0.001580 0.462109 O\n0.812716 0.812716 0.649989 O\n0.001580 0.187945 0.462109 O\n0.281724 0.281724 0.721679 O\n0.000074 0.719604 0.004651 O\n0.719604 0.000074 0.004651 O\n0.280128 0.999736 0.836195 O\n0.719963 0.719963 0.117612 O\n0.999736 0.280128 0.836195 O\n0.009611 0.009611 0.215160 O\n0.386509 0.204983 0.026902 O\n0.818447 0.612470 0.414475 O\n0.794923 0.181934 0.233044 O\n0.612470 0.818447 0.414475 O\n0.204983 0.386509 0.026902 O\n0.181934 0.794923 0.233044 O\n0.395352 0.395352 0.225635 O\n0.000021 0.601550 0.623909 O\n0.601550 0.000021 0.623909 O\n",
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"density": 3.0137342125333424,
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"volume": 542.385024256711,
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"formula_full": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31",
"formula_reduced": "NaMg2Al6VSi6B3H3O31",
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{
"id": "mp-1187540",
"created_at": "2022-09-04T14:39:09.600931Z",
"structure_string": "Tl2 Rh6\n1.0\n2.855986 -4.946712 0.000000\n2.855986 4.946712 0.000000\n0.000000 0.000000 4.571290\nTl Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.160467 0.320935 0.250000 Rh\n0.679065 0.839533 0.250000 Rh\n0.160467 0.839533 0.250000 Rh\n0.839533 0.679065 0.750000 Rh\n0.320935 0.160467 0.750000 Rh\n0.839533 0.160467 0.750000 Rh\n",
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"spacegroup": 194
},
{
"id": "mp-1186909",
"created_at": "2022-09-04T14:40:13.481992Z",
"structure_string": "Ru3 F1\n1.0\n0.000000 2.981325 2.981325\n2.981325 0.000000 2.981325\n2.981325 2.981325 0.000000\nRu F\n3 1\ndirect\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-780994",
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"structure_string": "Li4 Mn4 Si8 O22\n1.0\n9.767173 0.000000 0.000000\n-1.047988 7.627840 0.000000\n-1.450580 -2.786071 6.341006\nLi Mn Si O\n4 4 8 22\ndirect\n0.906089 0.440996 0.590705 Li\n0.384920 0.445940 0.610247 Li\n0.615080 0.554060 0.389753 Li\n0.093911 0.559004 0.409295 Li\n0.667978 0.240688 0.787280 Mn\n0.109260 0.213679 0.658628 Mn\n0.890740 0.786321 0.341372 Mn\n0.332022 0.759312 0.212720 Mn\n0.248309 0.052636 0.370665 Si\n0.954076 0.239270 0.230804 Si\n0.523557 0.237066 0.220004 Si\n0.783410 0.599149 0.970772 Si\n0.216590 0.400851 0.029228 Si\n0.476443 0.762934 0.779996 Si\n0.045924 0.760730 0.769196 Si\n0.751691 0.947364 0.629335 Si\n0.811142 0.120568 0.648231 O\n0.401295 0.086321 0.255077 O\n0.343045 0.148717 0.591509 O\n0.021454 0.088547 0.253246 O\n0.693778 0.194852 0.132639 O\n0.357443 0.281785 0.035318 O\n0.654561 0.450353 0.812641 O\n0.619647 0.362620 0.408371 O\n0.124271 0.411010 0.808775 O\n0.008296 0.309200 0.064993 O\n0.065686 0.349868 0.437914 O\n0.934314 0.650132 0.562086 O\n0.991704 0.690800 0.935007 O\n0.875729 0.588990 0.191225 O\n0.380353 0.637380 0.591629 O\n0.345439 0.549647 0.187359 O\n0.642557 0.718215 0.964682 O\n0.306222 0.805148 0.867361 O\n0.978546 0.911453 0.746754 O\n0.656956 0.851283 0.408491 O\n0.598705 0.913679 0.744923 O\n0.188858 0.879432 0.351769 O\n",
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{
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{
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{
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"formula_full": "Cd2 Ni2 P8 O24",
"formula_reduced": "CdNi(PO3)4",
"formula_anonymous": "ABC4D12",
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"updated_at": "2021-11-28T01:34:43.715000Z",
"spacegroup": 15
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
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"total_magnetization": 0.003935,
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"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}