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{
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"results": [
{
"id": "mp-1956",
"created_at": "2022-09-04T14:40:19.556493Z",
"structure_string": "Tm2 Ga4\n1.0\n-2.123399 3.435568 4.076842\n2.123399 -3.435568 4.076842\n2.123399 3.435568 -4.076842\nTm Ga\n2 4\ndirect\n0.193698 0.443698 0.750000 Tm\n0.806302 0.556302 0.250000 Tm\n0.389054 0.838908 0.550146 Ga\n0.610946 0.161092 0.449854 Ga\n0.211238 0.161092 0.050146 Ga\n0.788762 0.838908 0.949854 Ga\n",
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],
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"density": 8.608977321090435,
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"volume": 118.96358114844028,
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"formula_full": "Tm2 Ga4",
"formula_reduced": "TmGa2",
"formula_anonymous": "AB2",
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"spacegroup": 74
},
{
"id": "mp-1078904",
"created_at": "2022-09-04T14:40:19.555229Z",
"structure_string": "Sb4 Te6\n1.0\n4.249976 5.101603 0.000000\n-4.249976 5.101603 0.000000\n0.000000 2.029211 7.378188\nSb Te\n4 6\ndirect\n0.828540 0.575450 0.837537 Sb\n0.424550 0.171460 0.662463 Sb\n0.171460 0.424550 0.162463 Sb\n0.575450 0.828540 0.337537 Sb\n0.770811 0.980906 0.958057 Te\n0.019094 0.229189 0.541943 Te\n0.229189 0.019094 0.041943 Te\n0.980906 0.770811 0.458057 Te\n0.601652 0.398348 0.250000 Te\n0.398348 0.601652 0.750000 Te\n",
"nsites": 10,
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"Te"
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"density": 6.501334680120627,
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"volume": 319.9431745524643,
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"formula_full": "Sb4 Te6",
"formula_reduced": "Sb2Te3",
"formula_anonymous": "A2B3",
"energy": -37.88480725,
"energy_per_atom": -3.7884807250000003,
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"updated_at": "2021-11-28T01:35:00.124000Z",
"spacegroup": 15
},
{
"id": "mp-866194",
"created_at": "2022-09-04T14:40:19.550321Z",
"structure_string": "Li2 Mg1 Cd1\n1.0\n0.000000 3.354378 3.354378\n3.354378 0.000000 3.354378\n3.354378 3.354378 0.000000\nLi Mg Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
"Li",
"Mg",
"Cd"
],
"chemical_system": "Cd-Li-Mg",
"density": 3.312854048491222,
"density_atomic": 0.05299000890913414,
"volume": 75.48592805219364,
"volume_molar": 11.364672103238568,
"formula_full": "Li2 Mg1 Cd1",
"formula_reduced": "Li2MgCd",
"formula_anonymous": "ABC2",
"energy": -7.03850392,
"energy_per_atom": -1.75962598,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -7.03850392,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.616000Z",
"spacegroup": 225
},
{
"id": "mp-1200805",
"created_at": "2022-09-04T14:40:19.549950Z",
"structure_string": "Cs4 Li4 B24 O40\n1.0\n9.255374 0.000000 0.000000\n0.000000 10.542468 0.000000\n0.000000 0.000000 10.564705\nCs Li B O\n4 4 24 40\ndirect\n0.376918 0.247206 0.252705 Cs\n0.623082 0.247206 0.747295 Cs\n0.876918 0.752794 0.747295 Cs\n0.123082 0.752794 0.252705 Cs\n0.880947 0.249080 0.250976 Li\n0.119053 0.249080 0.749024 Li\n0.380947 0.750920 0.749024 Li\n0.619053 0.750920 0.250976 Li\n0.935425 0.018366 0.099864 B\n0.064575 0.018366 0.900136 B\n0.435425 0.981634 0.900136 B\n0.564575 0.981634 0.099864 B\n0.750000 0.500000 0.228065 B\n0.250000 0.500000 0.771935 B\n0.000000 0.271495 0.500000 B\n0.500000 0.728505 0.500000 B\n0.000000 0.227956 0.000000 B\n0.500000 0.772044 0.000000 B\n0.750000 0.000000 0.270841 B\n0.250000 0.000000 0.729159 B\n0.184772 0.099939 0.520396 B\n0.815228 0.099939 0.479604 B\n0.684772 0.900061 0.479604 B\n0.315228 0.900061 0.520396 B\n0.564514 0.519298 0.399653 B\n0.435486 0.519298 0.600347 B\n0.064514 0.480702 0.600347 B\n0.935486 0.480702 0.399653 B\n0.814668 0.399782 0.019521 B\n0.185332 0.399782 0.980479 B\n0.314668 0.600218 0.980479 B\n0.685332 0.600218 0.019521 B\n0.116745 0.189914 0.449714 O\n0.883255 0.189914 0.550286 O\n0.616745 0.810086 0.550286 O\n0.383255 0.810086 0.449714 O\n0.116867 0.309114 0.050630 O\n0.883133 0.309114 0.949370 O\n0.616867 0.690886 0.949370 O\n0.383133 0.690886 0.050630 O\n0.947814 0.350924 0.393994 O\n0.052186 0.350924 0.606006 O\n0.447814 0.649076 0.606006 O\n0.552186 0.649076 0.393994 O\n0.632927 0.449445 0.309581 O\n0.367073 0.449445 0.690419 O\n0.132927 0.550555 0.690419 O\n0.867073 0.550555 0.309581 O\n0.948031 0.148007 0.106030 O\n0.051969 0.148007 0.893970 O\n0.448031 0.851993 0.893970 O\n0.551969 0.851993 0.106030 O\n0.804173 0.105791 0.350312 O\n0.195827 0.105791 0.649688 O\n0.304173 0.894209 0.649688 O\n0.695827 0.894209 0.350312 O\n0.633437 0.051454 0.189999 O\n0.366563 0.051454 0.810001 O\n0.133437 0.948546 0.810001 O\n0.866563 0.948546 0.189999 O\n0.803651 0.393861 0.148916 O\n0.196349 0.393861 0.851084 O\n0.303651 0.606139 0.851084 O\n0.696349 0.606139 0.148916 O\n0.250000 0.000000 0.453892 O\n0.750000 0.000000 0.546108 O\n0.000000 0.951412 0.000000 O\n0.500000 0.048588 0.000000 O\n0.500000 0.452712 0.500000 O\n0.000000 0.547288 0.500000 O\n0.750000 0.500000 0.952942 O\n0.250000 0.500000 0.047058 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cs",
"Li",
"B",
"O"
],
"chemical_system": "B-Cs-Li-O",
"density": 2.3499514842270326,
"density_atomic": 0.0698455686402897,
"volume": 1030.8456413434872,
"volume_molar": 8.622079936115217,
"formula_full": "Cs4 Li4 B24 O40",
"formula_reduced": "CsLi(B3O5)2",
"formula_anonymous": "ABC6D10",
"energy": -574.25424193,
"energy_per_atom": -7.9757533601388895,
"energy_above_hull": null,
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"energy_uncorrected": -546.77424193,
"band_gap": 5.025,
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"total_magnetization": 3.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.966000Z",
"spacegroup": 17
},
{
"id": "mp-1006616",
"created_at": "2022-09-04T14:40:19.547358Z",
"structure_string": "Pr2 N6 O30\n1.0\n8.334087 0.015144 -3.640759\n-4.222996 10.912059 -0.043562\n-0.191826 -0.245661 7.066180\nPr N O\n2 6 30\ndirect\n0.866795 0.711642 0.862463 Pr\n0.133205 0.288358 0.137537 Pr\n0.657985 0.835745 0.922538 N\n0.342015 0.164255 0.077462 N\n0.662804 0.480831 0.926847 N\n0.337196 0.519169 0.073153 N\n0.760517 0.180910 0.836529 N\n0.239483 0.819090 0.163471 N\n0.568955 0.880549 0.960882 O\n0.431045 0.119451 0.039118 O\n0.812059 0.842556 0.070411 O\n0.187941 0.157444 0.929589 O\n0.612387 0.777231 0.736813 O\n0.387613 0.222769 0.263187 O\n0.820591 0.554702 0.067063 O\n0.179409 0.445298 0.932937 O\n0.610524 0.507173 0.739383 O\n0.389476 0.492827 0.260617 O\n0.574265 0.395379 0.974165 O\n0.425735 0.604621 0.025835 O\n0.844839 0.299147 0.912124 O\n0.155161 0.700853 0.087876 O\n0.612244 0.138040 0.692196 O\n0.387756 0.861960 0.307804 O\n0.850153 0.113305 0.925297 O\n0.149847 0.886695 0.074703 O\n0.833723 0.941813 0.533292 O\n0.166277 0.058187 0.466708 O\n0.848669 0.714195 0.441318 O\n0.151331 0.285805 0.558682 O\n0.836416 0.456295 0.538248 O\n0.163584 0.543705 0.461752 O\n0.992509 0.253199 0.425666 O\n0.007491 0.746801 0.574334 O\n0.761424 0.006254 0.426312 O\n0.238576 0.993746 0.573688 O\n0.778891 0.353270 0.430797 O\n0.221109 0.646730 0.569202 O\n",
"nsites": 38,
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"elements": [
"Pr",
"N",
"O"
],
"chemical_system": "N-O-Pr",
"density": 2.223868812821747,
"density_atomic": 0.06016677423667813,
"volume": 631.5778181911389,
"volume_molar": 10.009080321159807,
"formula_full": "Pr2 N6 O30",
"formula_reduced": "Pr(NO5)3",
"formula_anonymous": "AB3C15",
"energy": -233.97143775,
"energy_per_atom": -6.157143098684211,
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"updated_at": "2021-11-28T01:34:55.467000Z",
"spacegroup": 2
},
{
"id": "mp-1225766",
"created_at": "2022-09-04T14:40:19.542131Z",
"structure_string": "Dy3 Th3 Fe18\n1.0\n-2.572847 -4.456301 0.000000\n2.572847 -4.456301 0.000000\n0.000000 2.970868 16.575764\nDy Th Fe\n3 3 18\ndirect\n0.428834 0.428834 0.286502 Dy\n0.929477 0.929477 0.788432 Dy\n0.071116 0.071116 0.213349 Dy\n0.570819 0.570819 0.712457 Th\n0.000051 0.000051 0.000152 Th\n0.499307 0.499307 0.497921 Th\n0.459464 0.958488 0.376441 Fe\n0.959389 0.458884 0.877157 Fe\n0.958488 0.958488 0.376441 Fe\n0.458884 0.458884 0.877157 Fe\n0.958488 0.459464 0.376441 Fe\n0.458884 0.959389 0.877157 Fe\n0.040476 0.541497 0.123470 Fe\n0.541339 0.040881 0.623102 Fe\n0.541497 0.541497 0.123470 Fe\n0.040881 0.040881 0.623102 Fe\n0.541497 0.040476 0.123470 Fe\n0.040881 0.541339 0.623102 Fe\n0.333402 0.333402 0.000207 Fe\n0.833666 0.833666 0.500998 Fe\n0.166469 0.166469 0.499408 Fe\n0.666334 0.666334 0.999001 Fe\n0.750020 0.750020 0.250059 Fe\n0.250334 0.250334 0.751002 Fe\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Dy-Fe-Th",
"density": 9.56242290037736,
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"volume": 380.0948879457399,
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"formula_full": "Dy3 Th3 Fe18",
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"spacegroup": 160
},
{
"id": "mp-625578",
"created_at": "2022-09-04T14:40:19.539855Z",
"structure_string": "H20 Br4 O8\n1.0\n4.370726 0.000000 0.000000\n-1.760586 6.732494 0.000000\n-0.119634 -0.412004 12.341397\nH Br O\n20 4 8\ndirect\n0.277356 0.415140 0.695082 H\n0.516700 0.330570 0.603590 H\n0.582734 0.578645 0.644551 H\n0.406549 0.923314 0.158718 H\n0.460877 0.157392 0.108491 H\n0.713340 0.098424 0.206248 H\n0.423612 0.438109 0.358699 H\n0.721585 0.596125 0.301748 H\n0.583725 0.064298 0.855032 H\n0.261399 0.903188 0.815813 H\n0.746003 0.106181 0.613414 H\n0.779916 0.206615 0.497766 H\n0.256185 0.397750 0.106030 H\n0.237813 0.290473 0.990046 H\n0.489193 0.684840 0.398887 H\n0.117155 0.777780 0.444834 H\n0.426414 0.930387 0.488079 H\n0.731583 0.593532 0.892278 H\n0.764550 0.696649 0.011039 H\n0.534530 0.820274 0.904220 H\n0.957826 0.343716 0.830978 Br\n0.028614 0.194406 0.344941 Br\n0.029342 0.657184 0.163684 Br\n0.936516 0.844238 0.670861 Br\n0.412197 0.449527 0.628600 O\n0.574729 0.046823 0.140103 O\n0.600227 0.565874 0.371418 O\n0.417412 0.944807 0.877863 O\n0.635432 0.172874 0.561055 O\n0.321130 0.291545 0.064693 O\n0.343041 0.822248 0.433292 O\n0.648209 0.684484 0.940408 O\n",
"nsites": 32,
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"density": 2.1388857310617535,
"density_atomic": 0.08811626874035132,
"volume": 363.1565482452862,
"volume_molar": 6.834312035777639,
"formula_full": "H20 Br4 O8",
"formula_reduced": "H5BrO2",
"formula_anonymous": "AB2C5",
"energy": -149.62074316000002,
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"updated_at": "2021-11-28T01:34:52.923000Z",
"spacegroup": 1
},
{
"id": "mp-1522797",
"created_at": "2022-09-04T14:40:19.538751Z",
"structure_string": "Ba1 Ti1 Nb1 Ga1 O6\n1.0\n-0.000000 -4.042636 -4.042636\n4.042636 -0.000000 -4.042636\n4.042636 -4.042636 0.000000\nBa Ti Nb Ga O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Ga\n0.748240 0.251760 0.251760 O\n0.251760 0.748240 0.748240 O\n0.748240 0.251760 0.748240 O\n0.251760 0.748240 0.251760 O\n0.748240 0.748240 0.251760 O\n0.251760 0.251760 0.748240 O\n",
"nsites": 10,
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"elements": [
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"Nb",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-Nb-O-Ti",
"density": 5.577400590097919,
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"volume": 132.13683889377552,
"volume_molar": 7.957466433997589,
"formula_full": "Ba1 Ti1 Nb1 Ga1 O6",
"formula_reduced": "BaTiNbGaO6",
"formula_anonymous": "ABCDE6",
"energy": -81.66716065,
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:40:19.538504Z",
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"formula_full": "Al2 H24 N6 O30",
"formula_reduced": "AlH12(NO5)3",
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"spacegroup": 15
},
{
"id": "mp-1220047",
"created_at": "2022-09-04T14:40:19.534892Z",
"structure_string": "Pr4 Si4 Pb2 Se16\n1.0\n4.747060 8.165245 0.000000\n-4.747060 8.165245 0.000000\n0.000000 5.154254 9.421802\nPr Si Pb Se\n4 4 2 16\ndirect\n0.246704 0.440028 0.252449 Pr\n0.944824 0.057813 0.244691 Pr\n0.440028 0.246704 0.752449 Pr\n0.057813 0.944824 0.744691 Pr\n0.329036 0.848905 0.978950 Si\n0.848905 0.329036 0.478950 Si\n0.651958 0.168619 0.022108 Si\n0.168619 0.651958 0.522108 Si\n0.574332 0.750038 0.250175 Pb\n0.750038 0.574332 0.750175 Pb\n0.405402 0.931965 0.735662 Se\n0.931965 0.405402 0.235662 Se\n0.585114 0.097652 0.264719 Se\n0.097652 0.585114 0.764719 Se\n0.528064 0.608652 0.076935 Se\n0.092379 0.789183 0.057137 Se\n0.273175 0.071383 0.051372 Se\n0.789183 0.092379 0.557137 Se\n0.608652 0.528064 0.576935 Se\n0.071383 0.273175 0.551372 Se\n0.424663 0.397876 0.953583 Se\n0.892543 0.221572 0.931459 Se\n0.709097 0.959022 0.930759 Se\n0.221572 0.892543 0.431459 Se\n0.397876 0.424663 0.453583 Se\n0.959022 0.709097 0.430759 Se\n",
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{
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"structure_string": "Mg14 Cd1 Ni1\n1.0\n6.302806 -0.009226 0.000000\n-3.159393 5.472228 0.000000\n0.000000 0.000000 9.881759\nMg Cd Ni\n14 1 1\ndirect\n0.167615 0.333807 0.625000 Mg\n0.170213 0.835106 0.625000 Mg\n0.673145 0.338325 0.125000 Mg\n0.665099 0.330479 0.625000 Mg\n0.673145 0.834819 0.125000 Mg\n0.665099 0.834618 0.625000 Mg\n0.325935 0.171854 0.360168 Mg\n0.325935 0.171854 0.889832 Mg\n0.325935 0.654082 0.360168 Mg\n0.325935 0.654082 0.889832 Mg\n0.844819 0.172410 0.365263 Mg\n0.844819 0.172410 0.884737 Mg\n0.833312 0.666657 0.377281 Mg\n0.833312 0.666657 0.872719 Mg\n0.161082 0.830540 0.125000 Cd\n0.164601 0.332300 0.125000 Ni\n",
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{
"id": "mp-1206315",
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"structure_string": "Sm3 Cd3 Au3\n1.0\n3.993465 -6.916884 0.000000\n3.993465 6.916884 0.000000\n0.000000 0.000000 3.934376\nSm Cd Au\n3 3 3\ndirect\n0.592984 0.000000 0.000000 Sm\n0.000000 0.592984 0.000000 Sm\n0.407016 0.407016 0.000000 Sm\n0.260680 0.000000 0.500000 Cd\n0.000000 0.260680 0.500000 Cd\n0.739320 0.739320 0.500000 Cd\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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]
}