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{
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"results": [
{
"id": "jvasp-42192",
"created_at": "2022-09-04T14:38:06.788939Z",
"updated_at": "2022-09-04T14:38:06.788956Z",
"structure_string": "Fe6 O10 F2\n1.0\n-4.457795 4.457795 2.860022\n-0.085982 4.377508 -2.865395\n-4.377508 0.085982 -2.865395\nFe O F\n6 10 2\ndirect\n0.848514 0.675166 0.675166 Fe\n0.664003 0.326605 0.326605 Fe\n0.321122 0.654714 0.654714 Fe\n0.161802 0.331325 0.331325 Fe\n0.509714 0.005980 0.005980 Fe\n0.990670 0.003870 0.003870 Fe\n-0.000896 0.699141 0.305852 O\n-0.000896 0.305852 0.699141 O\n0.669235 0.640112 0.030244 O\n0.332954 0.966165 0.362327 O\n0.702410 0.102877 0.102877 O\n0.960416 0.232318 0.232318 O\n0.038085 0.770382 0.770382 O\n0.332954 0.362327 0.966165 O\n0.669235 0.030244 0.640112 O\n0.367961 0.429292 0.429292 O\n0.300844 0.897333 0.897333 F\n0.631856 0.566306 0.566306 F\n",
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"density": 5.383628972361345,
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"volume": 164.41851740615965,
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"formula_full": "Fe6 O10 F2",
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{
"id": "jvasp-31979",
"created_at": "2022-09-04T14:38:06.903207Z",
"updated_at": "2022-09-04T14:38:06.903229Z",
"structure_string": "Si1 H2 O1\n1.0\n3.096698 -0.150705 0.445909\n-1.678863 2.907878 0.000000\n0.712892 0.411589 4.951698\nSi H O\n1 2 1\ndirect\n0.463182 0.731591 0.256687 Si\n0.467272 0.733635 0.712530 H\n0.808090 0.404044 0.208510 H\n0.203591 0.601796 0.612274 O\n",
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"elements": [
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"density_atomic": 0.09500327783509016,
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"volume_molar": 6.338876823232807,
"formula_full": "Si1 H2 O1",
"formula_reduced": "SiH2O",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.566868025,
"spacegroup": 8
},
{
"id": "jvasp-46956",
"created_at": "2022-09-04T14:38:07.287694Z",
"updated_at": "2022-09-04T14:38:07.287732Z",
"structure_string": "Li3 V3 Cr1 O8\n1.0\n-4.014529 -0.002060 0.002403\n2.004414 6.064385 0.025395\n-0.002894 -1.870128 -6.164327\nLi V Cr O\n3 3 1 8\ndirect\n0.057917 0.120826 0.359861 Li\n0.174407 0.353821 0.005194 Li\n0.936984 0.878979 0.640543 Li\n0.605953 0.216893 0.701261 V\n0.291019 0.587047 0.700750 V\n0.392680 0.790350 0.287186 V\n0.713550 0.432104 0.311014 Cr\n0.651245 0.307510 0.000728 O\n0.561200 0.127391 0.363945 O\n0.118056 0.241108 0.687807 O\n0.767530 0.540064 0.644556 O\n0.228398 0.461803 0.335006 O\n0.881715 0.768423 0.322419 O\n0.439770 0.884539 0.637150 O\n0.342659 0.690309 0.994918 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-O-V",
"density": 3.9188063189473574,
"density_atomic": 0.1001004553461072,
"volume": 149.8494681980818,
"volume_molar": 6.0160972686666145,
"formula_full": "Li3 V3 Cr1 O8",
"formula_reduced": "Li3V3CrO8",
"formula_anonymous": "AB3C3D8",
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"spacegroup": 8
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{
"id": "jvasp-35205",
"created_at": "2022-09-04T14:38:07.925552Z",
"updated_at": "2022-09-04T14:38:07.925574Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n-0.232261 0.000000 5.025449\n2.825295 4.578126 0.106201\n-2.825295 4.578126 -0.106201\nSi Ge N O\n2 2 4 2\ndirect\n0.408785 0.012969 0.332920 Si\n0.408785 0.667081 0.987032 Si\n0.913651 0.325654 0.029366 Ge\n0.913651 0.970635 0.674347 Ge\n0.748400 0.659520 0.942882 N\n0.748400 0.057119 0.340481 N\n0.268993 0.334813 0.114992 N\n0.268993 0.885009 0.665188 N\n0.857027 0.267946 0.732055 O\n0.331315 0.799960 0.200041 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ge-N-O-Si",
"density": 3.6910703480471905,
"density_atomic": 0.07678736450090938,
"volume": 130.2297593490342,
"volume_molar": 7.8426194194080985,
"formula_full": "Si2 Ge2 N4 O2",
"formula_reduced": "SiGeN2O",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.31815291,
"spacegroup": 8
},
{
"id": "jvasp-36924",
"created_at": "2022-09-04T14:38:07.611852Z",
"updated_at": "2022-09-04T14:38:07.611875Z",
"structure_string": "Rb1 Tl1 Br3\n1.0\n5.769630 -0.005088 -0.008659\n-0.011231 5.766023 0.003272\n-0.009355 0.002510 5.766015\nRb Tl Br\n1 1 3\ndirect\n-0.015469 0.010341 0.009176 Rb\n0.514115 0.501351 0.499307 Tl\n0.522611 0.499477 -0.001438 Br\n0.016365 0.498145 0.495910 Br\n0.522378 0.000683 0.497044 Br\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Br-Rb-Tl",
"density": 4.584253461983837,
"density_atomic": 0.026065845257273755,
"volume": 191.8219014441795,
"volume_molar": 23.103569826953926,
"formula_full": "Rb1 Tl1 Br3",
"formula_reduced": "RbTlBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 8
},
{
"id": "jvasp-12703",
"created_at": "2022-09-04T14:38:07.821015Z",
"updated_at": "2022-09-04T14:38:07.821044Z",
"structure_string": "Sc1 Mo3 O8\n1.0\n4.844716 0.002662 0.044884\n-0.025074 5.739951 0.007896\n-0.023010 -2.844139 4.985778\nSc Mo O\n1 3 8\ndirect\n0.264919 0.675526 0.324795 Sc\n0.747376 0.148002 0.852350 Mo\n0.743382 0.691243 0.837043 Mo\n0.743354 0.163312 0.309113 Mo\n0.530408 0.007853 0.507587 O\n0.951694 0.332341 0.668031 O\n-0.004612 0.832400 0.664600 O\n0.975868 0.835914 0.164449 O\n0.530414 0.492743 0.992487 O\n0.460501 -0.013221 0.013533 O\n0.522210 0.500214 0.500116 O\n0.995387 0.335749 0.167976 O\n",
"nsites": 12,
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"elements": [
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sc",
"density": 5.5138457886595855,
"density_atomic": 0.08647718040027534,
"volume": 138.76493133166252,
"volume_molar": 6.963849575258383,
"formula_full": "Sc1 Mo3 O8",
"formula_reduced": "ScMo3O8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.8492050791666665,
"spacegroup": 8
},
{
"id": "jvasp-46779",
"created_at": "2022-09-04T14:38:08.937650Z",
"updated_at": "2022-09-04T14:38:08.937682Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.194369 -0.014040 0.001589\n-0.151051 5.193202 0.009547\n-0.080167 -0.092207 6.360960\nLi Co Si O\n3 2 2 8\ndirect\n0.826514 0.173181 0.494747 Li\n0.316020 0.316001 0.736714 Li\n0.173097 0.826422 0.494739 Li\n0.813096 0.191821 0.004923 Co\n0.191728 0.813018 0.004984 Co\n0.685997 0.686085 0.740606 Si\n0.329316 0.329241 0.259473 Si\n0.820697 0.820849 0.959436 O\n0.715693 0.366698 0.757616 O\n0.813297 0.813484 0.540623 O\n0.638981 0.274724 0.245390 O\n0.366512 0.715495 0.757635 O\n0.204638 0.204478 0.467177 O\n0.274494 0.638783 0.245403 O\n0.196506 0.196343 0.033460 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.124550458730618,
"density_atomic": 0.08742213204687393,
"volume": 171.5812649359468,
"volume_molar": 6.8885768614874925,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.6922924666666668,
"spacegroup": 8
},
{
"id": "jvasp-44783",
"created_at": "2022-09-04T14:38:08.939646Z",
"updated_at": "2022-09-04T14:38:08.939671Z",
"structure_string": "Li4 Ti2 V3 Cr3 O16\n1.0\n5.819213 0.001316 -0.000446\n-2.909545 -5.040913 0.005644\n-0.048175 0.017256 -9.463685\nLi Ti V Cr O\n4 2 3 3 16\ndirect\n0.659706 0.329859 0.103751 Li\n0.001270 0.000640 0.005410 Li\n0.004019 0.002046 0.505126 Li\n0.328117 0.664065 0.607425 Li\n0.669425 0.334745 0.505439 Ti\n0.335250 0.667621 0.002489 Ti\n0.172868 0.821171 0.283211 V\n0.348967 0.174472 0.780811 V\n0.172855 0.351723 0.283207 V\n0.662777 0.831407 0.286702 Cr\n0.827331 0.658566 0.785616 Cr\n0.827330 0.168773 0.785615 Cr\n0.666356 0.833181 0.903832 O\n0.167465 0.833968 0.902214 O\n0.335011 0.667522 0.401262 O\n0.479576 0.519772 0.160758 O\n0.479575 0.959824 0.160755 O\n0.334581 0.167313 0.400849 O\n0.515497 0.034868 0.657926 O\n0.957286 0.478645 0.661979 O\n0.837214 0.169935 0.403409 O\n0.005174 0.002602 0.193865 O\n0.003656 0.001832 0.693348 O\n0.659245 0.329629 0.897567 O\n0.029257 0.514640 0.156025 O\n0.837219 0.667328 0.403419 O\n0.515495 0.480632 0.657929 O\n0.167463 0.333495 0.902217 O\n",
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"elements": [
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],
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"density_atomic": 0.10087456469082524,
"volume": 277.57244936638284,
"volume_molar": 5.969929861365466,
"formula_full": "Li4 Ti2 V3 Cr3 O16",
"formula_reduced": "Li4Ti2V3Cr3O16",
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"spacegroup": 8
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{
"id": "jvasp-33973",
"created_at": "2022-09-04T14:38:09.447487Z",
"updated_at": "2022-09-04T14:38:09.447516Z",
"structure_string": "Te7 Mo6 S5\n1.0\n3.404340 -0.199384 0.000521\n1.191360 -8.821063 -0.154167\n1.519645 -3.260226 -13.996571\nTe Mo S\n7 6 5\ndirect\n0.613190 0.875673 0.897893 Te\n0.726138 0.450258 0.097518 Te\n0.031324 0.314902 0.622468 Te\n0.938915 0.231687 0.890434 Te\n0.356506 0.673489 0.613538 Te\n0.978839 0.660997 0.381308 Te\n0.300573 0.018570 0.380252 Te\n0.873024 0.504548 0.749409 Mo\n0.794447 0.172562 0.238543 Mo\n0.207006 0.829015 0.756978 Mo\n0.128370 0.506567 0.236691 Mo\n0.542686 0.154673 0.759937 Mo\n0.457684 0.836793 0.247857 Mo\n0.289375 0.566148 0.855079 S\n0.683250 0.979608 0.653929 S\n0.384377 0.093879 0.137392 S\n0.042190 0.774999 0.140671 S\n0.652118 0.355627 0.340103 S\n",
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"elements": [
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"density": 6.513573831858807,
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"volume": 415.3314598516445,
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"formula_full": "Te7 Mo6 S5",
"formula_reduced": "Te7Mo6S5",
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"spacegroup": 8
},
{
"id": "jvasp-44740",
"created_at": "2022-09-04T14:38:10.525073Z",
"updated_at": "2022-09-04T14:38:10.525088Z",
"structure_string": "Li3 Fe1 O1 F4\n1.0\n3.699352 0.000376 0.000232\n-1.849117 -4.831234 0.016401\n-1.849461 0.238085 -4.941144\nLi Fe O F\n3 1 1 4\ndirect\n0.574101 0.770566 0.441612 Li\n0.396756 0.243295 0.614189 Li\n0.756941 0.429226 0.148634 Li\n0.963525 0.997026 0.994019 Fe\n0.480723 0.028191 0.997231 O\n0.034224 0.790923 0.341512 F\n0.276398 0.372403 0.244364 F\n0.672160 0.608410 0.799885 F\n0.850031 0.144740 0.619301 F\n",
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],
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"formula_full": "Li3 Fe1 O1 F4",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 8
},
{
"id": "jvasp-47093",
"created_at": "2022-09-04T14:38:10.535215Z",
"updated_at": "2022-09-04T14:38:10.535241Z",
"structure_string": "Li3 V3 O5 F3\n1.0\n-0.004083 4.142378 4.142378\n4.150464 -0.001952 4.140386\n4.150464 4.140386 -0.001952\nLi V O F\n3 3 5 3\ndirect\n0.266296 0.249528 0.249528 Li\n0.132758 0.620795 0.620795 Li\n0.622136 0.622577 0.622577 Li\n0.986250 0.007305 0.007305 V\n0.619451 0.622697 0.110411 V\n0.619451 0.110411 0.622697 V\n0.408301 0.381360 0.381360 O\n0.864589 0.887307 0.382038 O\n0.864589 0.382038 0.887307 O\n0.849818 0.882246 0.882246 O\n0.376545 0.877024 0.877024 O\n0.861604 0.378554 0.378554 F\n0.389118 0.854069 0.374087 F\n0.389118 0.374087 0.854069 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.619685189614866,
"density_atomic": 0.09824099840966835,
"volume": 142.50669503194092,
"volume_molar": 6.129966976605292,
"formula_full": "Li3 V3 O5 F3",
"formula_reduced": "Li3V3O5F3",
"formula_anonymous": "A3B3C3D5",
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},
{
"id": "jvasp-43058",
"created_at": "2022-09-04T14:38:10.545469Z",
"updated_at": "2022-09-04T14:38:10.545493Z",
"structure_string": "Ni6 O2 F10\n1.0\n-4.554423 4.554423 3.076576\n0.078686 4.632024 -3.074918\n-4.632024 -0.078686 -3.074918\nNi O F\n6 2 10\ndirect\n0.844859 0.673645 0.673645 Ni\n0.317213 0.656970 0.656970 Ni\n0.653439 0.340058 0.340058 Ni\n0.177850 0.337784 0.337784 Ni\n0.498909 0.998850 0.998850 Ni\n-0.000177 0.989049 0.989049 Ni\n0.036523 0.767440 0.767440 O\n0.369889 0.434594 0.434594 O\n0.334044 0.969711 0.361321 F\n0.998535 0.302019 0.696275 F\n0.700491 0.102602 0.102602 F\n0.965268 0.231256 0.231256 F\n0.668784 0.033859 0.638058 F\n0.300885 0.893125 0.893125 F\n0.334044 0.361321 0.969711 F\n0.668784 0.638058 0.033859 F\n0.632110 0.573379 0.573379 F\n0.998535 0.696275 0.302019 F\n",
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"elements": [
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],
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"density": 4.816718559960394,
"density_atomic": 0.0909398909764355,
"volume": 197.93294017324246,
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"formula_full": "Ni6 O2 F10",
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"formula_anonymous": "AB3C5",
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}
]
}