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{
"id": "mp-582175",
"created_at": "2022-09-04T14:43:41.316573Z",
"structure_string": "La8 Si8 I6\n1.0\n2.130831 12.312858 0.000000\n-2.130831 12.312858 0.000000\n0.000000 1.683596 12.565677\nLa Si I\n8 8 6\ndirect\n0.496752 0.496752 0.165382 La\n0.926409 0.926409 0.445724 La\n0.355787 0.355787 0.023251 La\n0.073591 0.073591 0.554276 La\n0.644213 0.644213 0.976749 La\n0.638027 0.638027 0.290904 La\n0.361973 0.361973 0.709096 La\n0.503248 0.503248 0.834618 La\n0.523297 0.523297 0.409091 Si\n0.042642 0.042642 0.316989 Si\n0.050346 0.050346 0.984258 Si\n0.476703 0.476703 0.590909 Si\n0.904309 0.904309 0.859939 Si\n0.949654 0.949654 0.015742 Si\n0.957358 0.957358 0.683011 Si\n0.095691 0.095691 0.140061 Si\n0.243359 0.243359 0.869742 I\n0.756641 0.756641 0.130258 I\n0.800180 0.800180 0.573050 I\n0.368475 0.368475 0.288121 I\n0.199820 0.199820 0.426950 I\n0.631525 0.631525 0.711879 I\n",
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{
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"structure_string": "Mg4 Ge2 B4 Ir10\n1.0\n0.000000 0.000000 2.957258\n9.471329 0.000000 0.000000\n0.000000 9.471329 0.000000\nMg Ge B Ir\n4 2 4 10\ndirect\n0.000000 0.325656 0.825656 Mg\n0.000000 0.674344 0.174344 Mg\n0.000000 0.174344 0.325656 Mg\n0.000000 0.825656 0.674344 Mg\n0.000000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.125556 0.625556 B\n0.000000 0.874444 0.374444 B\n0.000000 0.374444 0.125556 B\n0.000000 0.625556 0.874444 B\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.573104 0.713337 Ir\n0.500000 0.426896 0.286663 Ir\n0.500000 0.926896 0.213337 Ir\n0.500000 0.073104 0.786663 Ir\n0.500000 0.713337 0.426896 Ir\n0.500000 0.286663 0.573104 Ir\n0.500000 0.213337 0.073104 Ir\n0.500000 0.786663 0.926896 Ir\n",
"nsites": 20,
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"elements": [
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"chemical_system": "B-Ge-Ir-Mg",
"density": 13.820386542705707,
"density_atomic": 0.0753909012276252,
"volume": 265.28400210543543,
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"formula_full": "Mg4 Ge2 B4 Ir10",
"formula_reduced": "Mg2GeB2Ir5",
"formula_anonymous": "AB2C2D5",
"energy": -140.75386374,
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"updated_at": "2021-11-28T01:35:21.277000Z",
"spacegroup": 127
},
{
"id": "mp-1206036",
"created_at": "2022-09-04T14:40:27.931489Z",
"structure_string": "Ba2 Tm1 Pa1 O6\n1.0\n-4.403734 -4.403734 0.000000\n-4.403734 0.000000 -4.403734\n0.000000 -4.403734 -4.403734\nBa Tm Pa O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Pa\n0.752161 0.752161 0.247839 O\n0.247839 0.247839 0.752161 O\n0.752161 0.247839 0.752161 O\n0.247839 0.752161 0.247839 O\n0.247839 0.752161 0.752161 O\n0.752161 0.247839 0.247839 O\n",
"nsites": 10,
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"formula_full": "Ba2 Tm1 Pa1 O6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:07.616000Z",
"spacegroup": 225
},
{
"id": "mp-756293",
"created_at": "2022-09-04T14:41:00.254107Z",
"structure_string": "La4 Hf2 O10\n1.0\n2.830259 6.295432 0.000000\n-2.830259 6.295432 0.000000\n0.000000 3.202942 7.220350\nLa Hf O\n4 2 10\ndirect\n0.369382 0.342724 0.768520 La\n0.342724 0.369382 0.268520 La\n0.657276 0.630618 0.731480 La\n0.630618 0.657276 0.231480 La\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.239938 0.610622 0.967072 O\n0.610622 0.239938 0.467072 O\n0.989508 0.678178 0.634415 O\n0.321822 0.010492 0.865585 O\n0.678178 0.989508 0.134415 O\n0.010492 0.321822 0.365585 O\n0.389378 0.760062 0.532928 O\n0.842956 0.157044 0.750000 O\n0.760062 0.389378 0.032928 O\n0.157044 0.842956 0.250000 O\n",
"nsites": 16,
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"elements": [
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"density": 6.922217783951068,
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"formula_full": "La4 Hf2 O10",
"formula_reduced": "La2HfO5",
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"spacegroup": 15
},
{
"id": "mp-1628",
"created_at": "2022-09-04T14:46:14.221667Z",
"structure_string": "Te2 Rh2\n1.0\n2.032456 -3.520317 0.000000\n2.032456 3.520317 0.000000\n0.000000 0.000000 5.713351\nTe Rh\n2 2\ndirect\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 9.36346429359406,
"density_atomic": 0.04892560047091624,
"volume": 81.75678911447994,
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"formula_full": "Te2 Rh2",
"formula_reduced": "TeRh",
"formula_anonymous": "AB",
"energy": -22.26326129,
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"updated_at": "2021-11-28T01:37:25.495000Z",
"spacegroup": 194
},
{
"id": "mp-1184607",
"created_at": "2022-09-04T14:46:55.043948Z",
"structure_string": "Hf1 Zr1 Os2\n1.0\n0.000000 3.276320 3.276320\n3.276320 0.000000 3.276320\n3.276320 3.276320 0.000000\nHf Zr Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"elements": [
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"density": 15.349341950311736,
"density_atomic": 0.05686840619901385,
"volume": 70.33782494275994,
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"formula_full": "Hf1 Zr1 Os2",
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"formula_anonymous": "ABC2",
"energy": -43.41360933,
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{
"id": "mp-754247",
"created_at": "2022-09-04T14:46:37.449664Z",
"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n4.430417 2.557920 0.000902\n1.477553 0.853046 4.873483\n5.920864 -10.255305 0.000055\nLi Cr Ga O\n8 6 2 16\ndirect\n0.000002 0.999991 0.499999 Li\n0.999999 0.000016 0.000000 Li\n0.000008 0.000002 0.250002 Li\n0.000005 0.999996 0.749999 Li\n0.499983 0.000010 0.124999 Li\n0.499996 0.999995 0.624997 Li\n0.499993 0.999995 0.374999 Li\n0.499992 0.000002 0.875004 Li\n0.500003 0.499970 0.249992 Cr\n0.000010 0.499978 0.624689 Cr\n0.000005 0.500027 0.875306 Cr\n0.500025 0.499975 0.750002 Cr\n0.999991 0.500059 0.124700 Cr\n0.000005 0.499990 0.375308 Cr\n0.499975 0.500026 0.499995 Ga\n0.500002 0.499987 0.000000 Ga\n0.244025 0.273612 0.000011 O\n0.244042 0.273558 0.499996 O\n0.755959 0.726412 0.499997 O\n0.755946 0.726443 0.000004 O\n0.240884 0.273617 0.249998 O\n0.240905 0.273601 0.750002 O\n0.759092 0.726404 0.250007 O\n0.759099 0.726390 0.749996 O\n0.258726 0.726437 0.124414 O\n0.258729 0.726397 0.624417 O\n0.741292 0.273585 0.124411 O\n0.741272 0.273569 0.624413 O\n0.258727 0.726388 0.375581 O\n0.258740 0.726418 0.875588 O\n0.741282 0.273569 0.375584 O\n0.741292 0.273582 0.875591 O\n",
"nsites": 32,
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"elements": [
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"formula_full": "Li8 Cr6 Ga2 O16",
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{
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"structure_string": "Cs2 Ga2 S4\n1.0\n6.227510 3.847213 0.000000\n-6.227510 3.847213 0.000000\n0.000000 2.287262 5.530085\nCs Ga S\n2 2 4\ndirect\n0.355666 0.644334 0.750000 Cs\n0.644334 0.355666 0.250000 Cs\n0.003513 0.996487 0.250000 Ga\n0.996487 0.003513 0.750000 Ga\n0.920938 0.724151 0.593040 S\n0.275849 0.079062 0.906960 S\n0.724151 0.920938 0.093040 S\n0.079062 0.275849 0.406960 S\n",
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{
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"structure_string": "Si1\n1.0\n-1.545834 1.545834 1.545834\n1.545834 -1.545834 1.545834\n1.545834 1.545834 -1.545834\nSi\n1\ndirect\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "Dy2 Zn17\n1.0\n5.111856 -4.483908 0.000000\n5.111856 4.483908 0.000000\n1.178760 0.000000 6.696792\nDy Zn\n2 17\ndirect\n0.665123 0.665123 0.665123 Dy\n0.334877 0.334877 0.334877 Dy\n0.351860 0.351860 0.838072 Zn\n0.838072 0.351860 0.351860 Zn\n0.099950 0.099950 0.099950 Zn\n0.900050 0.900050 0.900050 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.297486 0.702514 0.000000 Zn\n0.702514 0.000000 0.297486 Zn\n0.000000 0.297486 0.702514 Zn\n0.702514 0.297486 0.000000 Zn\n0.297486 0.000000 0.702514 Zn\n0.000000 0.702514 0.297486 Zn\n0.161928 0.648140 0.648140 Zn\n0.648140 0.648140 0.161928 Zn\n0.648140 0.161928 0.648140 Zn\n0.351860 0.838072 0.351860 Zn\n",
"nsites": 19,
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{
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"created_at": "2022-09-04T14:47:58.206438Z",
"structure_string": "Cs12 Bi44 Se72\n1.0\n0.000000 12.833056 -0.000000\n0.000000 0.000000 14.062122\n23.959668 0.000000 0.000000\nCs Bi Se\n12 44 72\ndirect\n0.250000 0.544612 0.629027 Cs\n0.585565 0.534923 0.631891 Cs\n0.914435 0.534923 0.631891 Cs\n0.250000 0.955388 0.129027 Cs\n0.585565 0.965077 0.131891 Cs\n0.914435 0.965077 0.131891 Cs\n0.085565 0.465077 0.368109 Cs\n0.414435 0.465077 0.368109 Cs\n0.750000 0.455388 0.370973 Cs\n0.085565 0.034923 0.868109 Cs\n0.414435 0.034923 0.868109 Cs\n0.750000 0.044612 0.870973 Cs\n0.085386 0.667179 0.827137 Bi\n0.414614 0.667179 0.827137 Bi\n0.750000 0.660042 0.829621 Bi\n0.085386 0.832821 0.327136 Bi\n0.414614 0.832821 0.327136 Bi\n0.750000 0.839958 0.329621 Bi\n0.250000 0.339958 0.170379 Bi\n0.585386 0.332821 0.172864 Bi\n0.914614 0.332821 0.172864 Bi\n0.250000 0.160042 0.670379 Bi\n0.585386 0.167179 0.672863 Bi\n0.914614 0.167179 0.672863 Bi\n0.080847 0.274069 0.529567 Bi\n0.419153 0.274069 0.529567 Bi\n0.750000 0.263901 0.525303 Bi\n0.080847 0.225931 0.029567 Bi\n0.419153 0.225931 0.029567 Bi\n0.750000 0.236099 0.025303 Bi\n0.250000 0.736099 0.474697 Bi\n0.580847 0.725931 0.470433 Bi\n0.919153 0.725931 0.470433 Bi\n0.250000 0.763901 0.974697 Bi\n0.580847 0.774069 0.970433 Bi\n0.919153 0.774069 0.970433 Bi\n0.091968 0.950441 0.577786 Bi\n0.408032 0.950441 0.577786 Bi\n0.750000 0.966881 0.576714 Bi\n0.091968 0.549559 0.077786 Bi\n0.408032 0.549559 0.077786 Bi\n0.750000 0.533119 0.076714 Bi\n0.250000 0.033119 0.423286 Bi\n0.591968 0.049559 0.422214 Bi\n0.908032 0.049559 0.422214 Bi\n0.250000 0.466881 0.923286 Bi\n0.591968 0.450441 0.922214 Bi\n0.908032 0.450441 0.922214 Bi\n0.569976 0.840164 0.711671 Bi\n0.930024 0.840164 0.711671 Bi\n0.569976 0.659836 0.211671 Bi\n0.930024 0.659836 0.211671 Bi\n0.069976 0.159836 0.288329 Bi\n0.430024 0.159836 0.288329 Bi\n0.069976 0.340164 0.788329 Bi\n0.430024 0.340164 0.788329 Bi\n0.250000 0.815123 0.596053 Se\n0.585042 0.820789 0.597399 Se\n0.914958 0.820789 0.597399 Se\n0.250000 0.684877 0.096053 Se\n0.585042 0.679211 0.097399 Se\n0.914958 0.679211 0.097399 Se\n0.085042 0.179211 0.402601 Se\n0.414958 0.179211 0.402601 Se\n0.750000 0.184877 0.403947 Se\n0.085042 0.320789 0.902601 Se\n0.414958 0.320789 0.902601 Se\n0.750000 0.315123 0.903947 Se\n0.083740 0.709541 0.713036 Se\n0.416260 0.709541 0.713036 Se\n0.750000 0.714946 0.714978 Se\n0.083740 0.790459 0.213036 Se\n0.416260 0.790459 0.213036 Se\n0.750000 0.785054 0.214978 Se\n0.250000 0.285054 0.285022 Se\n0.583740 0.290459 0.286964 Se\n0.916260 0.290459 0.286964 Se\n0.250000 0.214946 0.785022 Se\n0.583740 0.209541 0.786964 Se\n0.916260 0.209541 0.786964 Se\n0.250000 0.805318 0.856655 Se\n0.587986 0.805580 0.852211 Se\n0.912014 0.805580 0.852211 Se\n0.250000 0.694682 0.356655 Se\n0.587986 0.694420 0.352211 Se\n0.912014 0.694420 0.352211 Se\n0.087986 0.194420 0.147789 Se\n0.412014 0.194420 0.147789 Se\n0.750000 0.194682 0.143345 Se\n0.087986 0.305580 0.647789 Se\n0.412014 0.305580 0.647789 Se\n0.750000 0.305318 0.643345 Se\n0.250000 0.100198 0.547240 Se\n0.583641 0.104012 0.547574 Se\n0.916359 0.104012 0.547574 Se\n0.250000 0.399802 0.047240 Se\n0.583641 0.395988 0.047574 Se\n0.916359 0.395988 0.047574 Se\n0.083641 0.895988 0.452426 Se\n0.416359 0.895988 0.452426 Se\n0.750000 0.899802 0.452760 Se\n0.083641 0.604012 0.952426 Se\n0.416359 0.604012 0.952426 Se\n0.750000 0.600198 0.952760 Se\n0.080814 0.608825 0.498278 Se\n0.419186 0.608825 0.498278 Se\n0.750000 0.608171 0.497509 Se\n0.080814 0.891175 0.998278 Se\n0.419186 0.891175 0.998278 Se\n0.750000 0.891829 0.997509 Se\n0.250000 0.391829 0.502491 Se\n0.580814 0.391175 0.501722 Se\n0.919186 0.391175 0.501722 Se\n0.250000 0.108171 0.002491 Se\n0.580814 0.108825 0.001722 Se\n0.919186 0.108825 0.001722 Se\n0.078487 0.016607 0.691283 Se\n0.421513 0.016607 0.691283 Se\n0.750000 0.019914 0.692786 Se\n0.078487 0.483393 0.191283 Se\n0.421513 0.483393 0.191283 Se\n0.750000 0.480086 0.192786 Se\n0.250000 0.980086 0.307214 Se\n0.578487 0.983393 0.308717 Se\n0.921513 0.983393 0.308717 Se\n0.250000 0.519914 0.807214 Se\n0.578487 0.516607 0.808717 Se\n0.921513 0.516607 0.808717 Se\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Cs",
"Bi",
"Se"
],
"chemical_system": "Bi-Cs-Se",
"density": 6.327264895886841,
"density_atomic": 0.029603851898568387,
"volume": 4323.761665832072,
"volume_molar": 20.34242294088502,
"formula_full": "Cs12 Bi44 Se72",
"formula_reduced": "Cs3Bi11Se18",
"formula_anonymous": "A3B11C18",
"energy": -534.90869239,
"energy_per_atom": -4.178974159296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.92469239,
"band_gap": 0.8355000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.558000Z",
"spacegroup": 62
},
{
"id": "mp-7739",
"created_at": "2022-09-04T14:48:23.898237Z",
"structure_string": "Ba2 Zn1 F6\n1.0\n-2.100207 2.100207 8.169416\n2.100207 -2.100207 8.169416\n2.100207 2.100207 -8.169416\nBa Zn F\n2 1 6\ndirect\n0.848186 0.848186 0.000000 Ba\n0.151814 0.151814 0.000000 Ba\n0.500000 0.500000 0.000000 Zn\n0.620636 0.620636 0.000000 F\n0.379364 0.379364 0.000000 F\n0.500000 0.000000 0.500000 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Zn",
"F"
],
"chemical_system": "Ba-F-Zn",
"density": 5.230953285945677,
"density_atomic": 0.06244063387300242,
"volume": 144.13690960128685,
"volume_molar": 9.644586203670498,
"formula_full": "Ba2 Zn1 F6",
"formula_reduced": "Ba2ZnF6",
"formula_anonymous": "AB2C6",
"energy": -49.18048101000001,
"energy_per_atom": -5.4644978900000005,
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"is_stable": null,
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"updated_at": "2021-11-28T01:39:20.637000Z",
"spacegroup": 139
}
]
}