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{
"id": "mp-1247039",
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"structure_string": "Mg2 Ti1 Ni3 S8\n1.0\n6.196935 -0.010823 3.577544\n2.060240 5.744056 3.569153\n0.004509 -0.007031 7.147307\nMg Ti Ni S\n2 1 3 8\ndirect\n0.874691 0.876345 0.874406 Mg\n0.125311 0.123654 0.125597 Mg\n0.499993 0.999997 0.500009 Ti\n0.500000 0.500018 0.499979 Ni\n0.500004 0.499993 0.000004 Ni\n0.999999 0.499994 0.500008 Ni\n0.741598 0.724730 0.741335 S\n0.258633 0.275145 0.708053 S\n0.267818 0.696429 0.268029 S\n0.708204 0.275016 0.258763 S\n0.732172 0.303573 0.731960 S\n0.291796 0.724976 0.741239 S\n0.258400 0.275260 0.258677 S\n0.741385 0.724864 0.291941 S\n",
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{
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"formula_full": "Fe4 O1 F7",
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{
"id": "mp-696078",
"created_at": "2022-09-04T14:40:59.028940Z",
"structure_string": "K12 Zr4 H8 S4 O20 F20\n1.0\n16.979859 0.000000 0.000000\n0.000000 6.867246 0.000000\n0.000000 6.659516 8.907905\nK Zr H S O F\n12 4 8 4 20 20\ndirect\n0.167347 0.716939 0.677149 K\n0.332653 0.716939 0.177149 K\n0.832653 0.283061 0.322851 K\n0.667347 0.283061 0.822851 K\n0.384963 0.417153 0.957202 K\n0.115037 0.417153 0.457202 K\n0.615037 0.582847 0.042798 K\n0.884963 0.582847 0.542798 K\n0.382205 0.918930 0.468680 K\n0.117795 0.918930 0.968680 K\n0.617795 0.081070 0.531320 K\n0.882205 0.081070 0.031320 K\n0.692567 0.777163 0.301649 Zr\n0.807433 0.777163 0.801649 Zr\n0.307433 0.222837 0.698351 Zr\n0.192567 0.222837 0.198351 Zr\n0.996830 0.503802 0.799409 H\n0.503170 0.503802 0.299409 H\n0.003170 0.496198 0.200591 H\n0.496830 0.496198 0.700591 H\n0.059653 0.383383 0.923915 H\n0.440347 0.383383 0.423915 H\n0.940347 0.616617 0.076085 H\n0.559653 0.616617 0.576085 H\n0.038991 0.980743 0.326894 S\n0.461009 0.980743 0.826894 S\n0.961009 0.019257 0.673106 S\n0.538991 0.019257 0.173106 S\n0.920439 0.814792 0.677767 O\n0.579561 0.814792 0.177767 O\n0.079561 0.185208 0.322233 O\n0.420439 0.185208 0.822233 O\n0.591951 0.033336 0.278308 O\n0.908049 0.033336 0.778308 O\n0.408049 0.966664 0.721692 O\n0.091951 0.966664 0.221692 O\n0.542350 0.248439 0.020669 O\n0.957650 0.248439 0.520669 O\n0.457650 0.751561 0.979331 O\n0.042350 0.751561 0.479331 O\n0.958190 0.050320 0.270821 O\n0.541810 0.050320 0.770821 O\n0.041810 0.949680 0.729179 O\n0.458190 0.949680 0.229179 O\n0.528282 0.645154 0.638361 O\n0.971718 0.645154 0.138361 O\n0.471718 0.354846 0.361639 O\n0.028282 0.354846 0.861639 O\n0.810286 0.493680 0.782099 F\n0.689714 0.493680 0.282099 F\n0.189714 0.506320 0.217901 F\n0.310286 0.506320 0.717901 F\n0.690192 0.697566 0.804599 F\n0.809808 0.697566 0.304599 F\n0.309808 0.302434 0.195401 F\n0.190192 0.302434 0.695401 F\n0.738871 0.896977 0.417686 F\n0.761129 0.896977 0.917686 F\n0.261129 0.103023 0.582314 F\n0.238871 0.103023 0.082314 F\n0.140991 0.477562 0.990949 F\n0.359009 0.477562 0.490949 F\n0.859009 0.522438 0.009051 F\n0.640991 0.522438 0.509051 F\n0.222762 0.906966 0.400278 F\n0.277238 0.906966 0.900278 F\n0.777238 0.093034 0.599722 F\n0.722762 0.093034 0.099722 F\n",
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"formula_full": "K12 Zr4 H8 S4 O20 F20",
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"updated_at": "2021-11-28T01:35:08.991000Z",
"spacegroup": 14
},
{
"id": "mp-753496",
"created_at": "2022-09-04T14:40:59.030700Z",
"structure_string": "Li2 Co2 Sn2 O8\n1.0\n-3.009283 3.138279 4.343157\n3.009283 -3.138279 4.343157\n3.009283 3.138279 -4.343157\nLi Co Sn O\n2 2 2 8\ndirect\n0.125684 0.875684 0.250000 Li\n0.874316 0.124316 0.750000 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.727354 0.259904 0.467450 O\n0.292453 0.259904 0.032550 O\n0.739812 0.258191 0.018379 O\n0.739812 0.721433 0.481621 O\n0.260188 0.278567 0.518379 O\n0.260188 0.741809 0.981621 O\n0.707547 0.740096 0.967450 O\n0.272646 0.740096 0.532550 O\n",
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],
"chemical_system": "Co-Li-O-Sn",
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"density_atomic": 0.08533121570563995,
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"formula_full": "Li2 Co2 Sn2 O8",
"formula_reduced": "LiCoSnO4",
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{
"id": "mp-1235245",
"created_at": "2022-09-04T14:40:59.055734Z",
"structure_string": "Li1 Zr2 Se2 O2\n1.0\n4.153087 0.000000 0.000000\n0.000000 3.432463 0.000000\n0.000000 0.000000 9.297280\nLi Zr Se O\n1 2 2 2\ndirect\n0.250000 0.750000 0.321992 Li\n0.250000 0.250000 0.995106 Zr\n0.750000 0.750000 0.748497 Zr\n0.250000 0.250000 0.692903 Se\n0.750000 0.750000 0.456023 Se\n0.250000 0.750000 0.112266 O\n0.750000 0.250000 0.933213 O\n",
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},
{
"id": "mp-864988",
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"structure_string": "Mn2 Al1 Cr1\n1.0\n0.000000 2.867072 2.867072\n2.867072 0.000000 2.867072\n2.867072 2.867072 0.000000\nMn Al Cr\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cr\n",
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{
"id": "mp-1173828",
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"structure_string": "Na8 Al8 Si12 H16 O48\n1.0\n9.028831 0.000000 0.000000\n-4.483245 8.634837 0.000000\n-1.449174 -0.959268 15.733593\nNa Al Si H O\n8 8 12 16 48\ndirect\n0.641355 0.153265 0.167293 Na\n0.629294 0.588826 0.165813 Na\n0.308909 0.369718 0.299594 Na\n0.525484 0.899335 0.518855 Na\n0.913960 0.797826 0.703964 Na\n0.546191 0.506539 0.668506 Na\n0.122799 0.738888 0.528727 Na\n0.022429 0.469986 0.892406 Na\n0.299064 0.688766 0.163554 Al\n0.980235 0.330724 0.451929 Al\n0.672483 0.346223 0.359162 Al\n0.488276 0.824635 0.952848 Al\n0.871551 0.033323 0.970750 Al\n0.702320 0.131870 0.829709 Al\n0.452138 0.225332 0.518725 Al\n0.534699 0.186674 0.965158 Al\n0.046535 0.118240 0.138338 Si\n0.935728 0.024674 0.538414 Si\n0.232341 0.207518 0.033546 Si\n0.553081 0.729646 0.324349 Si\n0.658066 0.787098 0.835468 Si\n0.302506 0.690936 0.750807 Si\n0.211201 0.088906 0.597803 Si\n0.935680 0.810808 0.338250 Si\n0.069443 0.824615 0.216632 Si\n0.940541 0.554138 0.087474 Si\n0.319265 0.000889 0.773099 Si\n0.814043 0.466717 0.555523 Si\n0.945253 0.597894 0.998594 H\n0.832533 0.866626 0.495596 H\n0.165832 0.533709 0.760670 H\n0.395671 0.598540 0.432976 H\n0.041831 0.958616 0.390470 H\n0.905011 0.271340 0.290811 H\n0.564749 0.146331 0.665610 H\n0.261211 0.457869 0.025879 H\n0.560562 0.889197 0.320976 H\n0.919345 0.685271 0.397048 H\n0.861538 0.315620 0.733028 H\n0.205675 0.074105 0.884649 H\n0.699560 0.952617 0.702466 H\n0.486027 0.071010 0.311025 H\n0.853142 0.175624 0.924781 H\n0.710799 0.512416 0.848687 H\n0.512499 0.070549 0.751584 O\n0.847258 0.634607 0.587005 O\n0.749460 0.405565 0.098675 O\n0.864592 0.040059 0.081065 O\n0.873143 0.359904 0.361551 O\n0.429136 0.640323 0.232214 O\n0.893957 0.184280 0.248010 O\n0.534685 0.177823 0.295415 O\n0.564451 0.560666 0.363039 O\n0.731010 0.275061 0.039740 O\n0.981985 0.462424 0.530973 O\n0.391548 0.171820 0.036025 O\n0.751750 0.454700 0.889154 O\n0.723955 0.361647 0.640358 O\n0.632371 0.488068 0.303056 O\n0.883941 0.142137 0.487878 O\n0.320147 0.396870 0.017782 O\n0.353968 0.246231 0.417184 O\n0.626902 0.291069 0.871366 O\n0.737476 0.961688 0.801822 O\n0.085989 0.092483 0.955575 O\n0.700068 0.947432 0.638507 O\n0.654572 0.356474 0.477950 O\n0.700348 0.832682 0.943243 O\n0.607904 0.196804 0.609023 O\n0.420790 0.763852 0.068621 O\n0.105494 0.535318 0.118603 O\n0.879892 0.279039 0.787789 O\n0.306857 0.018072 0.536414 O\n0.704993 0.665050 0.794183 O\n0.246871 0.821250 0.212494 O\n0.350166 0.274391 0.598839 O\n0.311189 0.091598 0.860158 O\n0.185782 0.217938 0.421122 O\n0.756973 0.804462 0.299516 O\n0.443015 0.705079 0.414099 O\n0.922850 0.686710 0.146461 O\n0.552111 0.019554 0.930343 O\n0.428435 0.668761 0.682130 O\n0.191425 0.376262 0.432317 O\n0.089080 0.992252 0.187016 O\n0.312781 0.736830 0.645076 O\n0.448654 0.726473 0.840663 O\n0.296550 0.688627 0.987207 O\n0.056856 0.252745 0.210020 O\n0.231682 0.812157 0.786278 O\n0.197261 0.016797 0.693459 O\n0.884024 0.007715 0.639038 O\n",
"nsites": 92,
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"formula_full": "Na8 Al8 Si12 H16 O48",
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{
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"structure_string": "Li8 Cu4 P4 O16\n1.0\n5.404000 0.000000 0.000000\n-0.030431 6.217931 0.000000\n-0.003740 -0.018183 10.067574\nLi Cu P O\n8 4 4 16\ndirect\n0.155200 0.001571 0.746239 Li\n0.154957 0.999702 0.246139 Li\n0.326749 0.752940 0.496610 Li\n0.328744 0.753780 0.995841 Li\n0.672042 0.748408 0.745258 Li\n0.845421 0.500134 0.996375 Li\n0.844822 0.498987 0.496108 Li\n0.673432 0.251694 0.245279 Li\n0.664502 0.742036 0.248865 Cu\n0.664335 0.258506 0.746248 Cu\n0.338266 0.243508 0.497225 Cu\n0.331348 0.243478 0.997791 Cu\n0.828091 0.997149 0.999469 P\n0.828060 0.994514 0.499190 P\n0.172316 0.500400 0.249258 P\n0.171793 0.509347 0.749531 P\n0.831381 0.995070 0.653840 O\n0.098147 0.985446 0.444598 O\n0.831083 0.004042 0.154010 O\n0.098264 0.988233 0.944438 O\n0.681305 0.789482 0.454010 O\n0.683554 0.796558 0.947150 O\n0.298084 0.707774 0.191732 O\n0.317274 0.707882 0.696151 O\n0.169270 0.513060 0.904065 O\n0.901669 0.515267 0.694444 O\n0.169408 0.511931 0.403780 O\n0.902026 0.486946 0.194691 O\n0.294710 0.293806 0.702621 O\n0.316692 0.294464 0.205991 O\n0.703766 0.203090 0.443982 O\n0.703288 0.210797 0.951663 O\n",
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{
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"structure_string": "Mg1 V5 Mo5 O25\n1.0\n17.859842 -0.308900 -7.010380\n3.583919 3.982127 -1.389206\n0.717278 -0.021313 6.346968\nMg V Mo O\n1 5 5 25\ndirect\n0.976232 0.587912 0.260377 Mg\n0.035884 0.157386 0.615066 V\n0.221804 0.193998 0.613292 V\n0.404120 0.960759 0.985722 V\n0.598475 0.963336 0.977474 V\n0.781481 0.042811 0.977638 V\n0.982590 0.069145 0.009998 Mo\n0.205754 0.976431 0.013229 Mo\n0.424418 0.153730 0.586759 Mo\n0.629051 0.134304 0.576979 Mo\n0.832608 0.142001 0.590290 Mo\n0.031278 0.137604 0.311635 O\n0.086481 0.042784 0.939871 O\n0.152321 0.092301 0.686337 O\n0.036472 0.668538 0.094789 O\n0.209592 0.085216 0.297076 O\n0.136018 0.605563 0.590499 O\n0.270542 0.096814 0.938573 O\n0.348716 0.080442 0.660110 O\n0.292353 0.551470 0.012858 O\n0.416796 0.060936 0.300403 O\n0.344190 0.581159 0.589034 O\n0.476201 0.056069 0.914918 O\n0.551806 0.050004 0.646938 O\n0.481083 0.552696 0.988446 O\n0.612547 0.067311 0.288177 O\n0.543437 0.562818 0.588259 O\n0.676600 0.034717 0.904755 O\n0.747792 0.070250 0.627644 O\n0.676318 0.547815 0.995768 O\n0.839478 0.022210 0.302134 O\n0.742167 0.570352 0.561816 O\n0.858265 0.129134 0.915835 O\n0.947970 0.086368 0.662823 O\n0.890754 0.556948 0.002719 O\n0.950824 0.582005 0.613849 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"V",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O-V",
"density": 4.018827793779033,
"density_atomic": 0.075193920778913,
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"volume_molar": 8.008813342379693,
"formula_full": "Mg1 V5 Mo5 O25",
"formula_reduced": "MgV5(MoO5)5",
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"updated_at": "2021-11-28T01:35:10.006000Z",
"spacegroup": 1
},
{
"id": "mp-972066",
"created_at": "2022-09-04T14:40:59.101104Z",
"structure_string": "Zr1 Al1 O3\n1.0\n3.672301 0.000000 0.000000\n0.000000 3.672301 0.000000\n0.000000 0.000000 3.672301\nZr Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-O-Zr",
"density": 5.572820739004825,
"density_atomic": 0.10096135987921756,
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"volume_molar": 5.964797589101838,
"formula_full": "Zr1 Al1 O3",
"formula_reduced": "ZrAlO3",
"formula_anonymous": "ABC3",
"energy": -41.86842709,
"energy_per_atom": -8.373685417999999,
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"formation_energy": null,
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"energy_uncorrected": -39.80742709,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:12.388000Z",
"spacegroup": 221
},
{
"id": "mp-1023145",
"created_at": "2022-09-04T14:40:59.103123Z",
"structure_string": "Mg12 Mn2 Zn2\n1.0\n4.920771 0.000000 0.000000\n0.000000 6.167400 0.000000\n0.000000 0.000000 10.666043\nMg Mn Zn\n12 2 2\ndirect\n0.000000 0.249227 0.583388 Mg\n0.000000 0.750773 0.583388 Mg\n0.500000 0.251892 0.413724 Mg\n0.500000 0.748108 0.413724 Mg\n0.500000 0.000000 0.670464 Mg\n0.500000 0.000000 0.169258 Mg\n0.000000 0.749227 0.083388 Mg\n0.000000 0.250773 0.083388 Mg\n0.500000 0.751892 0.913724 Mg\n0.500000 0.248108 0.913724 Mg\n0.500000 0.500000 0.170464 Mg\n0.500000 0.500000 0.669258 Mg\n0.000000 0.000000 0.832642 Mn\n0.000000 0.500000 0.332642 Mn\n0.000000 0.000000 0.333417 Zn\n0.000000 0.500000 0.833417 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"Zn"
],
"chemical_system": "Mg-Mn-Zn",
"density": 2.7309332886069613,
"density_atomic": 0.049428949595091455,
"volume": 323.69694543516823,
"volume_molar": 12.183428556203891,
"formula_full": "Mg12 Mn2 Zn2",
"formula_reduced": "Mg6MnZn",
"formula_anonymous": "ABC6",
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"energy_per_atom": -2.413584964375,
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"updated_at": "2021-11-28T01:34:57.582000Z",
"spacegroup": 38
},
{
"id": "mp-1016637",
"created_at": "2022-09-04T14:40:59.038515Z",
"structure_string": "Mg12 Cr2 Ga2\n1.0\n4.987199 0.000000 0.000000\n0.000000 6.153210 0.000000\n0.000000 0.000000 10.729453\nMg Cr Ga\n12 2 2\ndirect\n0.500000 0.249007 0.416496 Mg\n0.500000 0.750993 0.416496 Mg\n0.000000 0.752410 0.085724 Mg\n0.000000 0.247590 0.085724 Mg\n0.000000 0.000000 0.330155 Mg\n0.000000 0.500000 0.331665 Mg\n0.500000 0.749007 0.916496 Mg\n0.500000 0.250993 0.916496 Mg\n0.000000 0.252410 0.585724 Mg\n0.000000 0.747590 0.585724 Mg\n0.000000 0.500000 0.830155 Mg\n0.000000 0.000000 0.831665 Mg\n0.500000 0.000000 0.167085 Cr\n0.500000 0.500000 0.667085 Cr\n0.500000 0.500000 0.166650 Ga\n0.500000 0.000000 0.666650 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cr",
"Ga"
],
"chemical_system": "Cr-Ga-Mg",
"density": 2.69865005097441,
"density_atomic": 0.04859414731595896,
"volume": 329.25775805814766,
"volume_molar": 12.392728533426183,
"formula_full": "Mg12 Cr2 Ga2",
"formula_reduced": "Mg6CrGa",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:11.731000Z",
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}
]
}