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{
"id": "mp-1042980",
"created_at": "2022-09-04T14:46:42.407101Z",
"structure_string": "Mg2 Sn4 O10\n1.0\n1.998265 -5.238547 0.000000\n1.998265 5.238547 0.000000\n0.000000 0.000000 10.353724\nMg Sn O\n2 4 10\ndirect\n0.184423 0.815577 0.750000 Mg\n0.815577 0.184423 0.250000 Mg\n0.863948 0.136052 0.566746 Sn\n0.136052 0.863948 0.433254 Sn\n0.136052 0.863948 0.066746 Sn\n0.863948 0.136052 0.933254 Sn\n0.227846 0.772154 0.250000 O\n0.772154 0.227846 0.750000 O\n0.697030 0.302970 0.066221 O\n0.302970 0.697030 0.933779 O\n0.302970 0.697030 0.566221 O\n0.697030 0.302970 0.433779 O\n0.050660 0.949340 0.614462 O\n0.949340 0.050660 0.385538 O\n0.050660 0.949340 0.885538 O\n0.949340 0.050660 0.114462 O\n",
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"formula_full": "Mg2 Sn4 O10",
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},
{
"id": "mp-1027138",
"created_at": "2022-09-04T14:47:01.590897Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671404 -2.894956 0.000000\n1.671404 2.894956 0.000000\n0.000000 0.000000 38.095998\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.419859 Te\n0.333333 0.666667 0.519454 Te\n0.000000 0.000000 0.093935 Mo\n0.000000 0.000000 0.469655 Mo\n0.333333 0.666667 0.281753 W\n0.333333 0.666667 0.657579 W\n0.000000 0.000000 0.325708 Se\n0.000000 0.000000 0.701510 Se\n0.000000 0.000000 0.237809 Se\n0.000000 0.000000 0.613614 Se\n0.333333 0.666667 0.054059 S\n0.333333 0.666667 0.133813 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Se-Te-W",
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"formula_full": "Te2 Mo2 W2 Se4 S2",
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"formula_anonymous": "ABCDE2",
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"updated_at": "2021-11-28T01:37:50.097000Z",
"spacegroup": 156
},
{
"id": "mp-1028349",
"created_at": "2022-09-04T14:46:59.920555Z",
"structure_string": "Mg14 Nb1 Ni1\n1.0\n6.261137 -0.000000 0.000000\n-3.130568 5.422303 -0.000000\n0.000000 0.000000 9.825040\nMg Nb Ni\n14 1 1\ndirect\n0.164171 0.832085 0.125000 Mg\n0.173405 0.836702 0.625000 Mg\n0.667915 0.335829 0.125000 Mg\n0.663298 0.326595 0.625000 Mg\n0.667915 0.832085 0.125000 Mg\n0.663298 0.836702 0.625000 Mg\n0.323984 0.176016 0.369041 Mg\n0.323984 0.176016 0.880959 Mg\n0.323984 0.647968 0.369041 Mg\n0.323984 0.647968 0.880959 Mg\n0.852032 0.176016 0.369041 Mg\n0.852032 0.176016 0.880959 Mg\n0.833333 0.666667 0.379725 Mg\n0.833333 0.666667 0.870275 Mg\n0.166667 0.333333 0.625000 Nb\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Nb-Ni",
"density": 2.4486568145799064,
"density_atomic": 0.04796767474652945,
"volume": 333.5579655371481,
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"formula_full": "Mg14 Nb1 Ni1",
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"spacegroup": 187
},
{
"id": "mp-16996",
"created_at": "2022-09-04T14:47:01.148482Z",
"structure_string": "Li12 Ga4 Si4 O20\n1.0\n4.905516 0.000000 0.000000\n0.000000 5.433221 0.000000\n0.000000 0.000000 15.742390\nLi Ga Si O\n12 4 4 20\ndirect\n0.499874 0.333204 0.407357 Li\n0.999874 0.666796 0.592643 Li\n0.999874 0.166796 0.907357 Li\n0.499874 0.833204 0.092643 Li\n0.503127 0.834843 0.504958 Li\n0.003127 0.165157 0.495042 Li\n0.003127 0.665157 0.004958 Li\n0.503127 0.334843 0.995042 Li\n0.500412 0.823720 0.695119 Li\n0.000412 0.176280 0.304881 Li\n0.000412 0.676280 0.195119 Li\n0.500412 0.323720 0.804881 Li\n0.499221 0.829202 0.300651 Ga\n0.999221 0.170798 0.699349 Ga\n0.999221 0.670798 0.800651 Ga\n0.499221 0.329202 0.199349 Ga\n0.004919 0.666002 0.402170 Si\n0.504919 0.333998 0.597830 Si\n0.504919 0.833998 0.902170 Si\n0.004919 0.166002 0.097830 Si\n0.596009 0.157554 0.296715 O\n0.162163 0.818083 0.894699 O\n0.162163 0.318083 0.605301 O\n0.662163 0.181917 0.105301 O\n0.103359 0.316207 0.014392 O\n0.603359 0.683793 0.985608 O\n0.603359 0.183793 0.514392 O\n0.103359 0.816207 0.485608 O\n0.101038 0.880234 0.101538 O\n0.601038 0.119766 0.898462 O\n0.601038 0.619766 0.601538 O\n0.101038 0.380234 0.398462 O\n0.116880 0.312245 0.186993 O\n0.616880 0.687755 0.813007 O\n0.616880 0.187755 0.686993 O\n0.116880 0.812245 0.313007 O\n0.096009 0.342446 0.796715 O\n0.596009 0.657554 0.203285 O\n0.662163 0.681917 0.394699 O\n0.096009 0.842446 0.703285 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ga",
"Si",
"O"
],
"chemical_system": "Ga-Li-O-Si",
"density": 3.144400938131675,
"density_atomic": 0.09533387737333207,
"volume": 419.5780251689341,
"volume_molar": 6.316894818425361,
"formula_full": "Li12 Ga4 Si4 O20",
"formula_reduced": "Li3GaSiO5",
"formula_anonymous": "ABC3D5",
"energy": -263.21198987,
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"updated_at": "2021-11-28T01:37:50.112000Z",
"spacegroup": 33
},
{
"id": "mp-7656",
"created_at": "2022-09-04T14:46:55.873413Z",
"structure_string": "Na40 Ga8 O32\n1.0\n6.005049 0.000000 0.000000\n0.000000 10.452714 0.000000\n0.000000 0.000000 18.173110\nNa Ga O\n40 8 32\ndirect\n0.922920 0.199138 0.359168 Na\n0.422920 0.800862 0.140832 Na\n0.577080 0.699138 0.640832 Na\n0.077080 0.300862 0.859168 Na\n0.077080 0.800862 0.640832 Na\n0.577080 0.199138 0.859168 Na\n0.422920 0.300862 0.359168 Na\n0.922920 0.699138 0.140832 Na\n0.910363 0.163204 0.997242 Na\n0.410363 0.836796 0.502758 Na\n0.589637 0.663204 0.002758 Na\n0.089637 0.336796 0.497242 Na\n0.089637 0.836796 0.002758 Na\n0.589637 0.163204 0.497242 Na\n0.410363 0.336796 0.997242 Na\n0.910363 0.663204 0.502758 Na\n0.898993 0.078246 0.748037 Na\n0.398993 0.921754 0.751963 Na\n0.601007 0.578246 0.251963 Na\n0.101007 0.421754 0.248037 Na\n0.101007 0.921754 0.251963 Na\n0.601007 0.078246 0.248037 Na\n0.398993 0.421754 0.748037 Na\n0.898993 0.578246 0.751963 Na\n0.917622 0.440477 0.064659 Na\n0.417622 0.559523 0.435341 Na\n0.582378 0.940477 0.935341 Na\n0.082378 0.059523 0.564659 Na\n0.082378 0.559523 0.935341 Na\n0.582378 0.440477 0.564659 Na\n0.417622 0.059523 0.064659 Na\n0.917622 0.940477 0.435341 Na\n0.894526 0.326622 0.671501 Na\n0.394526 0.673378 0.828499 Na\n0.605474 0.826622 0.328499 Na\n0.105474 0.173378 0.171501 Na\n0.105474 0.673378 0.328499 Na\n0.605474 0.326622 0.171501 Na\n0.394526 0.173378 0.671501 Na\n0.894526 0.826622 0.828499 Na\n0.826669 0.459915 0.376284 Ga\n0.326669 0.540085 0.123716 Ga\n0.673331 0.959915 0.623716 Ga\n0.173331 0.040085 0.876284 Ga\n0.173331 0.540085 0.623716 Ga\n0.673331 0.459915 0.876284 Ga\n0.326669 0.040085 0.376284 Ga\n0.826669 0.959915 0.123716 Ga\n0.861487 0.047353 0.879080 O\n0.361487 0.952647 0.620920 O\n0.638513 0.547353 0.120920 O\n0.138513 0.452647 0.379080 O\n0.138513 0.952647 0.120920 O\n0.638513 0.047353 0.379080 O\n0.361487 0.452647 0.879080 O\n0.861487 0.547353 0.620920 O\n0.803804 0.368917 0.954219 O\n0.303804 0.631083 0.545781 O\n0.696196 0.868917 0.045781 O\n0.196196 0.131083 0.454219 O\n0.196196 0.631083 0.045781 O\n0.696196 0.368917 0.454219 O\n0.303804 0.131083 0.954219 O\n0.803804 0.868917 0.545781 O\n0.734985 0.374581 0.288421 O\n0.234985 0.625419 0.211579 O\n0.765015 0.874581 0.711579 O\n0.265015 0.125419 0.788421 O\n0.265015 0.625419 0.711579 O\n0.765015 0.374581 0.788421 O\n0.234985 0.125419 0.288421 O\n0.734985 0.874581 0.211579 O\n0.737128 0.134234 0.125344 O\n0.237128 0.865766 0.374656 O\n0.762872 0.634234 0.874656 O\n0.262872 0.365766 0.625344 O\n0.262872 0.865766 0.874656 O\n0.762872 0.134234 0.625344 O\n0.237128 0.365766 0.125344 O\n0.737128 0.634234 0.374656 O\n",
"nsites": 80,
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"elements": [
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"Ga",
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],
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"density": 2.8959204878142364,
"density_atomic": 0.07013181983507229,
"volume": 1140.7090274875875,
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"formula_full": "Na40 Ga8 O32",
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"formula_anonymous": "AB4C5",
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{
"id": "mp-1218149",
"created_at": "2022-09-04T14:46:42.702005Z",
"structure_string": "Sr1 Nb1 N1 O2\n1.0\n4.083866 0.000000 0.000000\n0.000000 4.083866 0.000000\n0.000000 0.000000 4.108587\nSr Nb N O\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"N",
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"formula_full": "Sr1 Nb1 N1 O2",
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{
"id": "mp-11180",
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"structure_string": "Na2 C2\n1.0\n-2.088201 2.717201 3.188368\n2.088201 -2.717201 3.188368\n2.088201 2.717201 -3.188368\nNa C\n2 2\ndirect\n0.244975 0.244975 0.000000 Na\n0.755025 0.755025 0.000000 Na\n0.616293 0.000000 0.616293 C\n0.383707 0.000000 0.383707 C\n",
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"elements": [
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{
"id": "mp-1214286",
"created_at": "2022-09-04T14:46:58.422643Z",
"structure_string": "Ca5 Si6 W5 O17\n1.0\n6.914493 -0.007415 1.351139\n2.870571 6.216403 0.143156\n0.006801 0.026092 11.986418\nCa Si W O\n5 6 5 17\ndirect\n0.631965 0.082880 0.957029 Ca\n0.180651 0.056468 0.798438 Ca\n0.681247 0.574915 0.827701 Ca\n0.134029 0.605962 0.999971 Ca\n0.312668 0.242926 0.510873 Ca\n0.259887 0.516503 0.717808 Si\n0.684815 0.090151 0.706496 Si\n0.119448 0.860901 0.538734 Si\n0.639664 0.570380 0.081439 Si\n0.221411 0.806726 0.253583 Si\n0.060880 0.145893 0.070943 Si\n0.687842 0.833847 0.381493 W\n0.822282 0.525518 0.560414 W\n0.525734 0.157280 0.219045 W\n0.072233 0.424372 0.306928 W\n0.716401 0.304876 0.383801 W\n0.218695 0.997687 0.594902 O\n0.476150 0.286855 0.664806 O\n0.173381 0.838026 0.395622 O\n0.857055 0.958260 0.588695 O\n0.124846 0.657955 0.202196 O\n0.520460 0.474553 0.008118 O\n0.211730 0.615066 0.589695 O\n0.584756 0.940963 0.782073 O\n0.481136 0.701951 0.202858 O\n0.124151 0.038494 0.193586 O\n0.846398 0.372190 0.119677 O\n0.243165 0.213787 0.999086 O\n0.307036 0.663841 0.801922 O\n0.790601 0.189285 0.786250 O\n0.736776 0.717669 0.001702 O\n0.074636 0.441695 0.775647 O\n0.005470 0.993125 0.992667 O\n",
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"formula_full": "Ca5 Si6 W5 O17",
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{
"id": "mp-1247197",
"created_at": "2022-09-04T14:47:02.159969Z",
"structure_string": "Mg2 Cr1 Fe3 S8\n1.0\n6.085874 -0.000110 3.516199\n2.017970 5.745413 3.534391\n-0.015689 0.011287 7.059516\nMg Cr Fe S\n2 1 3 8\ndirect\n0.874272 0.876215 0.874816 Mg\n0.125757 0.123806 0.125160 Mg\n0.499875 0.999931 0.500106 Cr\n0.500011 0.500013 0.499966 Fe\n0.500030 0.499998 0.000000 Fe\n0.000006 0.500004 0.499999 Fe\n0.740973 0.722966 0.739249 S\n0.260520 0.275648 0.703078 S\n0.268118 0.696075 0.267374 S\n0.703318 0.276974 0.260616 S\n0.731871 0.303950 0.732594 S\n0.296700 0.723001 0.739388 S\n0.259049 0.277045 0.260745 S\n0.739505 0.724369 0.296909 S\n",
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"volume": 246.99787392659053,
"volume_molar": 10.624685458619016,
"formula_full": "Mg2 Cr1 Fe3 S8",
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{
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"structure_string": "Tm14 Ru4 C22\n1.0\n3.386629 0.000000 0.000000\n-1.693314 8.209310 0.000000\n0.000000 0.000000 19.597682\nTm Ru C\n14 4 22\ndirect\n0.897306 0.794611 0.250000 Tm\n0.102694 0.205389 0.750000 Tm\n0.278357 0.556714 0.654745 Tm\n0.721643 0.443286 0.345255 Tm\n0.721643 0.443286 0.154745 Tm\n0.278357 0.556714 0.845255 Tm\n0.337888 0.675776 0.019464 Tm\n0.662112 0.324224 0.980536 Tm\n0.662112 0.324224 0.519464 Tm\n0.337888 0.675776 0.480536 Tm\n0.522865 0.045731 0.127276 Tm\n0.477135 0.954269 0.872724 Tm\n0.477135 0.954269 0.627276 Tm\n0.522865 0.045731 0.372724 Tm\n0.081590 0.163181 0.250000 Ru\n0.918410 0.836819 0.750000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.280507 0.561014 0.250000 C\n0.719493 0.438986 0.750000 C\n0.501399 0.002798 0.250000 C\n0.498601 0.997202 0.750000 C\n0.074535 0.149070 0.580029 C\n0.925465 0.850930 0.419971 C\n0.925465 0.850930 0.080029 C\n0.074535 0.149070 0.919971 C\n0.134741 0.269483 0.623311 C\n0.865259 0.730517 0.376689 C\n0.865259 0.730517 0.123311 C\n0.134741 0.269483 0.876689 C\n0.206224 0.412449 0.063211 C\n0.793776 0.587551 0.936789 C\n0.793776 0.587551 0.563211 C\n0.206224 0.412449 0.436789 C\n0.199312 0.398625 0.250000 C\n0.800688 0.601375 0.750000 C\n0.126280 0.252560 0.084129 C\n0.873720 0.747440 0.915871 C\n0.873720 0.747440 0.584129 C\n0.126280 0.252560 0.415871 C\n",
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},
{
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"created_at": "2022-09-04T14:46:56.159006Z",
"structure_string": "K2 Zn4 P4 H2 O16\n1.0\n5.289266 0.000000 0.000000\n-2.632379 8.529258 0.000000\n-1.927080 -1.771010 9.198512\nK Zn P H O\n2 4 4 2 16\ndirect\n0.404126 0.695006 0.679263 K\n0.595874 0.304994 0.320737 K\n0.220684 0.613988 0.236869 Zn\n0.779316 0.386012 0.763131 Zn\n0.684507 0.885424 0.108908 Zn\n0.315493 0.114576 0.891092 Zn\n0.087190 0.755471 0.945546 P\n0.912810 0.244529 0.054454 P\n0.845893 0.749348 0.395502 P\n0.154107 0.250652 0.604498 P\n0.966900 0.916330 0.608474 H\n0.033100 0.083670 0.391526 H\n0.966061 0.404173 0.153742 O\n0.033939 0.595827 0.846258 O\n0.283524 0.763432 0.097891 O\n0.716476 0.236568 0.902109 O\n0.743333 0.112671 0.122371 O\n0.256667 0.887329 0.877629 O\n0.818041 0.778153 0.965522 O\n0.181959 0.221847 0.034478 O\n0.584500 0.606982 0.329253 O\n0.415500 0.393018 0.670747 O\n0.852248 0.892891 0.317401 O\n0.147752 0.107109 0.682599 O\n0.100496 0.697913 0.402032 O\n0.899504 0.302087 0.597968 O\n0.843160 0.804732 0.560538 O\n0.156840 0.195268 0.439462 O\n",
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"density": 2.8880318588436515,
"density_atomic": 0.06747358600291208,
"volume": 414.9772030612328,
"volume_molar": 8.925182603663739,
"formula_full": "K2 Zn4 P4 H2 O16",
"formula_reduced": "KZn2P2HO8",
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"updated_at": "2021-11-28T01:37:50.128000Z",
"spacegroup": 2
},
{
"id": "mp-782821",
"created_at": "2022-09-04T14:47:07.470888Z",
"structure_string": "Li3 V6 O9 F9\n1.0\n5.090935 0.000000 0.000000\n2.405147 4.526277 0.000000\n0.637008 0.204446 13.511434\nLi V O F\n3 6 9 9\ndirect\n0.643849 0.679900 0.882401 Li\n0.966990 0.029131 0.214267 Li\n0.312574 0.359633 0.551849 Li\n0.666269 0.677744 0.667070 V\n0.640569 0.681759 0.160926 V\n0.039624 0.968459 0.002065 V\n0.368902 0.294574 0.824258 V\n0.321111 0.358226 0.334563 V\n0.024857 0.973847 0.491950 V\n0.930883 0.728741 0.584365 O\n0.742067 0.907279 0.088518 O\n0.608397 0.000954 0.752789 O\n0.595399 0.400499 0.250136 O\n0.437491 0.589422 0.751068 O\n0.312777 0.739203 0.083865 O\n0.264974 0.678567 0.422020 O\n0.262341 0.064978 0.913958 O\n0.097113 0.264830 0.417552 O\n0.008465 0.393884 0.750436 F\n0.940738 0.318960 0.088279 F\n0.704983 0.336050 0.576023 F\n0.349566 0.014384 0.246939 F\n0.653757 0.294331 0.922182 F\n0.319049 0.976514 0.585942 F\n0.668704 0.069134 0.417373 F\n0.035947 0.673862 0.911036 F\n0.983885 0.644585 0.254006 F\n",
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],
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"formula_full": "Li3 V6 O9 F9",
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}
]
}