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{
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"results": [
{
"id": "mp-1311067",
"created_at": "2022-09-04T14:40:42.992735Z",
"structure_string": "Li10 Ti4 Mn6 O20\n1.0\n5.237583 -0.154489 -0.050971\n1.871901 7.226231 7.490988\n-1.543520 -3.003571 7.123717\nLi Ti Mn O\n10 4 6 20\ndirect\n0.771577 0.446786 0.952018 Li\n0.271548 0.946802 0.451990 Li\n0.743781 0.647752 0.135523 Li\n0.243770 0.147787 0.635519 Li\n0.756282 0.747881 0.757545 Li\n0.256270 0.247894 0.257549 Li\n0.230696 0.552359 0.051256 Li\n0.730686 0.052373 0.551231 Li\n0.254687 0.352595 0.869492 Li\n0.754665 0.852627 0.369486 Li\n0.740220 0.358863 0.328816 Ti\n0.240208 0.858872 0.828797 Ti\n0.260070 0.641647 0.673518 Ti\n0.760054 0.141642 0.173492 Ti\n0.247376 0.750321 0.250353 Mn\n0.742881 0.945574 0.952744 Mn\n0.755225 0.555292 0.549569 Mn\n0.747365 0.250332 0.750346 Mn\n0.242826 0.445679 0.452745 Mn\n0.255227 0.055288 0.049579 Mn\n0.517965 0.533513 0.298595 O\n0.017935 0.033497 0.798596 O\n0.471669 0.664049 0.878392 O\n0.971644 0.164047 0.378393 O\n0.471663 0.842303 0.092250 O\n0.971654 0.342310 0.592258 O\n0.969681 0.247502 0.985587 O\n0.469703 0.747493 0.485594 O\n0.981114 0.443660 0.209163 O\n0.481130 0.943654 0.709155 O\n0.018622 0.556209 0.793413 O\n0.518632 0.056206 0.293429 O\n0.026273 0.752289 0.015109 O\n0.526260 0.252312 0.515101 O\n0.524690 0.157833 0.908963 O\n0.024672 0.657856 0.408958 O\n0.528385 0.335429 0.124190 O\n0.028377 0.835426 0.624205 O\n0.480564 0.466466 0.703026 O\n0.980518 0.966452 0.203017 O\n",
"nsites": 40,
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],
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"volume": 391.02688131994785,
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"formula_full": "Li10 Ti4 Mn6 O20",
"formula_reduced": "Li5Ti2Mn3O10",
"formula_anonymous": "A2B3C5D10",
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"updated_at": "2021-11-28T01:35:05.613000Z",
"spacegroup": 2
},
{
"id": "mp-1206829",
"created_at": "2022-09-04T14:40:43.306321Z",
"structure_string": "Mn2 Fe2 Ge2\n1.0\n-2.050397 -3.551392 0.000000\n-2.050397 3.551392 0.000000\n0.000000 0.000000 -5.046899\nMn Fe Ge\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.750000 Ge\n0.333333 0.666667 0.250000 Ge\n",
"nsites": 6,
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"elements": [
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"Fe",
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],
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"density": 8.287848677190498,
"density_atomic": 0.08163193128028544,
"volume": 73.50064987925911,
"volume_molar": 7.377187658739589,
"formula_full": "Mn2 Fe2 Ge2",
"formula_reduced": "MnFeGe",
"formula_anonymous": "ABC",
"energy": -44.96718153,
"energy_per_atom": -7.494530255,
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"updated_at": "2021-11-28T01:35:10.159000Z",
"spacegroup": 194
},
{
"id": "mp-1213448",
"created_at": "2022-09-04T14:40:43.001948Z",
"structure_string": "Gd8 Sc12 Ge16\n1.0\n7.282721 0.000000 0.000000\n0.000000 7.525657 0.000000\n0.000000 0.000000 14.172628\nGd Sc Ge\n8 12 16\ndirect\n0.998301 0.176345 0.096121 Gd\n0.001699 0.823655 0.903879 Gd\n0.501699 0.676345 0.903879 Gd\n0.001699 0.823655 0.596121 Gd\n0.498301 0.323655 0.096121 Gd\n0.998301 0.176345 0.403879 Gd\n0.498301 0.323655 0.403879 Gd\n0.501699 0.676345 0.596121 Gd\n0.175560 0.499859 0.750000 Sc\n0.824440 0.500141 0.250000 Sc\n0.324440 0.999859 0.250000 Sc\n0.675560 0.000141 0.750000 Sc\n0.340519 0.168110 0.624657 Sc\n0.659481 0.831890 0.375343 Sc\n0.159481 0.668110 0.375343 Sc\n0.659481 0.831890 0.124657 Sc\n0.840519 0.331890 0.624657 Sc\n0.340519 0.168110 0.875343 Sc\n0.840519 0.331890 0.875343 Sc\n0.159481 0.668110 0.124657 Sc\n0.176822 0.459004 0.541646 Ge\n0.823178 0.540996 0.458354 Ge\n0.323178 0.959004 0.458354 Ge\n0.823178 0.540996 0.041646 Ge\n0.676822 0.040996 0.541646 Ge\n0.176822 0.459004 0.958354 Ge\n0.676822 0.040996 0.958354 Ge\n0.323178 0.959004 0.041646 Ge\n0.039338 0.127159 0.750000 Ge\n0.960662 0.872841 0.250000 Ge\n0.460662 0.627159 0.250000 Ge\n0.539338 0.372841 0.750000 Ge\n0.307224 0.863284 0.750000 Ge\n0.692776 0.136716 0.250000 Ge\n0.192776 0.363284 0.250000 Ge\n0.807224 0.636716 0.750000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Sc",
"Ge"
],
"chemical_system": "Gd-Ge-Sc",
"density": 6.3271759958076395,
"density_atomic": 0.04634618809030963,
"volume": 776.762911544113,
"volume_molar": 12.99382108462799,
"formula_full": "Gd8 Sc12 Ge16",
"formula_reduced": "Gd2Sc3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -295.21479343,
"energy_per_atom": -8.200410928611111,
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"updated_at": "2021-11-28T01:35:09.529000Z",
"spacegroup": 62
},
{
"id": "mp-1367535",
"created_at": "2022-09-04T14:40:43.006626Z",
"structure_string": "Ca4 Y2 W2 O10\n1.0\n2.990126 8.211625 0.000000\n-2.990126 8.211625 0.000000\n0.000000 2.022491 5.474127\nCa Y W O\n4 2 2 10\ndirect\n0.585210 0.126992 0.912461 Ca\n0.870774 0.413891 0.633237 Ca\n0.413891 0.870774 0.133237 Ca\n0.126992 0.585210 0.412461 Ca\n0.201314 0.797904 0.803233 Y\n0.797904 0.201314 0.303233 Y\n0.498052 0.999721 0.483382 W\n0.999721 0.498052 0.983382 W\n0.143540 0.854329 0.179989 O\n0.854329 0.143540 0.679989 O\n0.522942 0.245562 0.299194 O\n0.475956 0.751368 0.566692 O\n0.245562 0.522942 0.799194 O\n0.751368 0.475956 0.066692 O\n0.190308 0.229343 0.289793 O\n0.792022 0.782239 0.198595 O\n0.782239 0.792022 0.698595 O\n0.229343 0.190308 0.789793 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ca-O-W-Y",
"density": 5.348131327740429,
"density_atomic": 0.06695901294903836,
"volume": 268.8211669682104,
"volume_molar": 8.993771704166807,
"formula_full": "Ca4 Y2 W2 O10",
"formula_reduced": "Ca2YWO5",
"formula_anonymous": "ABC2D5",
"energy": -147.0844203,
"energy_per_atom": -8.171356683333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.824000Z",
"spacegroup": 9
},
{
"id": "mp-1237278",
"created_at": "2022-09-04T14:40:43.309627Z",
"structure_string": "Zn4 O8\n1.0\n0.000000 0.000000 5.235425\n3.230252 0.000000 0.000000\n0.000000 7.667250 0.000000\nZn O\n4 8\ndirect\n0.162260 0.998507 0.596366 Zn\n0.662260 0.501493 0.403634 Zn\n0.837740 0.498507 0.903634 Zn\n0.337740 0.001493 0.096366 Zn\n0.400794 0.497464 0.620531 O\n0.900794 0.002536 0.379469 O\n0.599206 0.997464 0.879469 O\n0.099206 0.502536 0.120531 O\n0.085594 0.000153 0.870892 O\n0.585594 0.499847 0.129108 O\n0.914406 0.500153 0.629108 O\n0.414406 0.999847 0.370892 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "O-Zn",
"density": 4.989704800572933,
"density_atomic": 0.09254506724394387,
"volume": 129.666554440645,
"volume_molar": 6.507252022548061,
"formula_full": "Zn4 O8",
"formula_reduced": "ZnO2",
"formula_anonymous": "AB2",
"energy": -53.347171200000005,
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"updated_at": "2021-11-28T01:35:03.663000Z",
"spacegroup": 62
},
{
"id": "mp-1176706",
"created_at": "2022-09-04T14:40:43.016576Z",
"structure_string": "Li4 Fe4 F12\n1.0\n4.927426 0.000000 0.000000\n0.000000 6.446867 0.000000\n0.000000 0.000000 7.373944\nLi Fe F\n4 4 12\ndirect\n0.467598 0.750000 0.754944 Li\n0.532402 0.750000 0.254944 Li\n0.467598 0.250000 0.745056 Li\n0.532402 0.250000 0.245056 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.243501 0.750000 0.432330 F\n0.243501 0.250000 0.067670 F\n0.232437 0.000000 0.750000 F\n0.232437 0.500000 0.750000 F\n0.251503 0.750000 0.066204 F\n0.251503 0.250000 0.433796 F\n0.748497 0.750000 0.566204 F\n0.748497 0.250000 0.933796 F\n0.767563 0.500000 0.250000 F\n0.767563 0.000000 0.250000 F\n0.756499 0.750000 0.932330 F\n0.756499 0.250000 0.567670 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.396480508441938,
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"volume": 234.24409766643373,
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"formula_full": "Li4 Fe4 F12",
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"updated_at": "2021-11-28T01:35:08.012000Z",
"spacegroup": 57
},
{
"id": "mp-1175129",
"created_at": "2022-09-04T14:40:43.018168Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.471001 7.742779 0.000000\n-1.471001 7.742779 0.000000\n0.000000 3.741236 9.539212\nLi Mn Co O\n7 2 3 12\ndirect\n0.171177 0.171177 0.580223 Li\n0.835144 0.835144 0.902760 Li\n0.498928 0.498928 0.258872 Li\n0.170178 0.170178 0.090766 Li\n0.834395 0.834395 0.431124 Li\n0.496558 0.496558 0.734713 Li\n0.334601 0.334601 0.659922 Li\n0.999401 0.999401 0.001226 Mn\n0.672805 0.672805 0.825396 Mn\n0.657996 0.657996 0.341593 Co\n0.987669 0.987669 0.510610 Co\n0.325352 0.325352 0.178770 Co\n0.237669 0.237669 0.873556 O\n0.918174 0.918174 0.189225 O\n0.587958 0.587958 0.530649 O\n0.253171 0.253171 0.365660 O\n0.923509 0.923509 0.700138 O\n0.575350 0.575350 0.030576 O\n0.086042 0.086042 0.295475 O\n0.742203 0.742203 0.642206 O\n0.427589 0.427589 0.964028 O\n0.090210 0.090210 0.806356 O\n0.753487 0.753487 0.128356 O\n0.420435 0.420435 0.457802 O\n",
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"density": 4.029191116871435,
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"volume": 217.29629817015606,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.63459481,
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"spacegroup": 8
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{
"id": "mp-760016",
"created_at": "2022-09-04T14:40:43.560551Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.220982 0.000000 0.000000\n-2.539037 6.995660 0.000000\n-1.208742 -3.393520 9.882054\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.571986 0.644292 0.793627 Li\n0.428014 0.355708 0.206373 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.498998 0.045448 0.821637 P\n0.997190 0.446783 0.677340 P\n0.002810 0.553217 0.322660 P\n0.501002 0.954552 0.178363 P\n0.321412 0.317210 0.967519 H\n0.166560 0.174311 0.514879 H\n0.833440 0.825689 0.485121 H\n0.678588 0.682790 0.032481 H\n0.819250 0.690654 0.976625 O\n0.645173 0.279628 0.902938 O\n0.123849 0.483084 0.828808 O\n0.247917 0.956189 0.879681 O\n0.707325 0.943123 0.835852 O\n0.777480 0.540108 0.668841 O\n0.253944 0.551681 0.625292 O\n0.395248 0.019701 0.671999 O\n0.872788 0.216790 0.595660 O\n0.343688 0.201238 0.484104 O\n0.656312 0.798762 0.515896 O\n0.127212 0.783210 0.404340 O\n0.604752 0.980299 0.328001 O\n0.746056 0.448319 0.374708 O\n0.222520 0.459892 0.331159 O\n0.292675 0.056877 0.164148 O\n0.752083 0.043811 0.120319 O\n0.876151 0.516916 0.171192 O\n0.354827 0.720372 0.097062 O\n0.180750 0.309346 0.023375 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.1071529124008914,
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"volume_molar": 6.392932190820211,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
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"energy": -251.20343987,
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"spacegroup": 2
},
{
"id": "mp-761281",
"created_at": "2022-09-04T14:40:43.062317Z",
"structure_string": "Fe2 Sb2 O8\n1.0\n-0.000206 4.695392 -3.123294\n-4.695401 0.000212 -3.123286\n-4.695400 0.000200 3.123285\nFe Sb O\n2 2 8\ndirect\n0.000000 0.509800 0.490200 Fe\n0.499999 0.759786 0.740214 Fe\n0.500000 0.242586 0.257414 Sb\n0.000000 0.992591 0.007410 Sb\n0.803441 0.753800 0.049641 O\n0.303440 0.200352 0.496208 O\n0.696560 0.807231 0.496209 O\n0.196560 0.753800 0.442760 O\n0.808376 0.244984 0.563392 O\n0.308380 0.686663 0.004956 O\n0.691620 0.303424 0.004957 O\n0.191624 0.244984 0.946640 O\n",
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"elements": [
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"density": 5.826329935584257,
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"volume": 137.7163876154234,
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"formula_full": "Fe2 Sb2 O8",
"formula_reduced": "FeSbO4",
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"updated_at": "2021-11-28T01:35:09.628000Z",
"spacegroup": 109
},
{
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{
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"created_at": "2022-09-04T14:40:54.298756Z",
"structure_string": "Yb6 Sm2\n1.0\n3.788323 -6.561568 0.000000\n3.788323 6.561568 0.000000\n0.000000 0.000000 6.119458\nYb Sm\n6 2\ndirect\n0.170187 0.340373 0.250000 Yb\n0.659627 0.829813 0.250000 Yb\n0.170187 0.829813 0.250000 Yb\n0.829813 0.659627 0.750000 Yb\n0.340373 0.170187 0.750000 Yb\n0.829813 0.170187 0.750000 Yb\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
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{
"id": "mp-1226568",
"created_at": "2022-09-04T14:40:43.421230Z",
"structure_string": "Cr3 B12 Rh25\n1.0\n4.823520 0.000000 0.000000\n-0.000711 7.522123 0.000000\n-0.020910 -0.011337 12.984704\nCr B Rh\n3 12 25\ndirect\n0.009234 0.684694 0.774542 Cr\n0.012657 0.999135 0.459218 Cr\n0.008778 0.506069 0.954357 Cr\n0.726964 0.224992 0.405917 B\n0.725928 0.724061 0.906778 B\n0.724682 0.776302 0.405697 B\n0.726006 0.277256 0.906378 B\n0.734882 0.000560 0.187974 B\n0.726949 0.498599 0.686035 B\n0.236293 0.283635 0.093481 B\n0.234604 0.783844 0.595117 B\n0.235797 0.716089 0.093859 B\n0.236481 0.214535 0.593724 B\n0.236514 0.499743 0.310558 B\n0.237587 0.998218 0.809958 B\n0.498694 0.000426 0.333704 Rh\n0.500883 0.502992 0.832977 Rh\n0.005260 0.500123 0.164465 Rh\n0.007414 0.996755 0.667059 Rh\n0.837126 0.192471 0.059626 Rh\n0.832422 0.689565 0.565133 Rh\n0.834074 0.807352 0.061345 Rh\n0.834489 0.307605 0.560693 Rh\n0.837901 0.501947 0.376974 Rh\n0.836333 0.994489 0.874313 Rh\n0.326697 0.310608 0.438824 Rh\n0.315164 0.806246 0.935183 Rh\n0.325655 0.689341 0.439404 Rh\n0.325595 0.188148 0.936917 Rh\n0.336957 0.999324 0.121981 Rh\n0.323372 0.501674 0.625243 Rh\n0.487261 0.685192 0.226970 Rh\n0.489122 0.184243 0.727845 Rh\n0.487152 0.315826 0.226586 Rh\n0.502812 0.808507 0.729720 Rh\n0.501570 0.500033 0.038480 Rh\n0.502486 0.997803 0.540454 Rh\n0.984402 0.819451 0.277862 Rh\n0.986659 0.331501 0.777312 Rh\n0.985707 0.180648 0.277341 Rh\n",
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}